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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/dctA-down-ca342210/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-down-ca342210/inputs/seq.fa: 1 curr_seq: _AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCUCAUCACUUAUGCCCGCACUCCCUUCCCCGAGUGCGGGUGUUUGCGCAUAAUUGACCCCUGUGCCUGAACUUACCACCUGGGUGAGUUCAGGUUUAUUUCA 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............((((((((((((........)))))))))))).....................(((((((((((((.....)))))))))))))........_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 13, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 78, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 77, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 76, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 75, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 66, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 96 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 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: 1 Temperature: 1.100000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 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: 1 Temperature: 1.350000 Total energy: -415.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679795 (E_RNA) where: Base-Base interactions energy: -6.783 where: short stacking energy: -6.783 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -547.858897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.858897 (E_RNA) where: Base-Base interactions energy: -238.290 where: short stacking energy: -227.821 Base-Backbone interact. energy: 0.327 local terms energy: -309.896478 where: bonds (distance) C4'-P energy: -76.292 bonds (distance) P-C4' energy: -67.501 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -517.014451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.014451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.014451 (E_RNA) where: Base-Base interactions energy: -212.536 where: short stacking energy: -208.957 Base-Backbone interact. energy: -0.112 local terms energy: -304.365629 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -79.232 flat angles C4'-P-C4' energy: -72.681 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -467.385846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.385846 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -187.246 Base-Backbone interact. energy: -0.415 local terms energy: -276.996599 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -499.758863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.758863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.758863 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -175.323 Base-Backbone interact. energy: 1.802 local terms energy: -269.191366 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -71.245 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -431.172921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.172921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.172921 (E_RNA) where: Base-Base interactions energy: -190.667 where: short stacking energy: -153.659 Base-Backbone interact. energy: 0.790 local terms energy: -241.296397 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -416.029230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.029230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.029230 (E_RNA) where: Base-Base interactions energy: -7.761 where: short stacking energy: -7.761 Base-Backbone interact. energy: -0.000 local terms energy: -408.268165 where: bonds (distance) C4'-P energy: -101.900 bonds (distance) P-C4' energy: -94.826 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -88.112 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -416.066140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.066140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.066140 (E_RNA) where: Base-Base interactions energy: -7.761 where: short stacking energy: -7.761 Base-Backbone interact. energy: -0.000 local terms energy: -408.305407 where: bonds (distance) C4'-P energy: -101.900 bonds (distance) P-C4' energy: -94.826 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -88.150 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -416.065796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.065796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.065796 (E_RNA) where: Base-Base interactions energy: -7.760 where: short stacking energy: -7.760 Base-Backbone interact. energy: -0.000 local terms energy: -408.305407 where: bonds (distance) C4'-P energy: -101.900 bonds (distance) P-C4' energy: -94.826 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -88.150 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -416.065439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.065439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.065439 (E_RNA) where: Base-Base interactions energy: -7.760 where: short stacking energy: -7.760 Base-Backbone interact. energy: -0.000 local terms energy: -408.305407 where: bonds (distance) C4'-P energy: -101.900 bonds (distance) P-C4' energy: -94.826 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -88.150 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -416.065068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.065068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.065068 (E_RNA) where: Base-Base interactions energy: -7.760 where: short stacking energy: -7.760 Base-Backbone interact. energy: -0.000 local terms energy: -408.305407 where: bonds (distance) C4'-P energy: -101.900 bonds (distance) P-C4' energy: -94.826 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -88.150 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -644.615690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.615690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.615690 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -227.147 Base-Backbone interact. energy: -0.562 local terms energy: -325.749145 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -72.152 flat angles C4'-P-C4' energy: -71.392 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -532.249718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.249718 (E_RNA) where: Base-Base interactions energy: -241.594 where: short stacking energy: -223.806 Base-Backbone interact. energy: 0.210 local terms energy: -290.865246 where: bonds (distance) C4'-P energy: -63.374 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -64.502 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -53.211 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -511.986417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.986417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.986417 (E_RNA) where: Base-Base interactions energy: -226.447 where: short stacking energy: -194.760 Base-Backbone interact. energy: -0.988 local terms energy: -284.551938 where: bonds (distance) C4'-P energy: -66.325 bonds (distance) P-C4' energy: -67.390 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -47.536 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -509.638469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.638469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.838469 (E_RNA) where: Base-Base interactions energy: -252.818 where: short stacking energy: -212.451 Base-Backbone interact. energy: -0.026 local terms energy: -254.994768 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -467.346443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.346443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.346443 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.588 local terms energy: -242.518913 where: bonds (distance) C4'-P energy: -65.256 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -30.845 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -528.792341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792341 (E_RNA) where: Base-Base interactions energy: -293.335 where: short stacking energy: -164.975 Base-Backbone interact. energy: 1.963 local terms energy: -237.420416 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -70.456 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -513.998912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.998912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.398912 (E_RNA) where: Base-Base interactions energy: -253.883 where: short stacking energy: -142.847 Base-Backbone interact. energy: -1.821 local terms energy: -227.694673 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. 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: -331.593053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.593053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.393053 (E_RNA) where: Base-Base interactions energy: -131.409 where: short stacking energy: -88.864 Base-Backbone interact. energy: -1.009 local terms energy: -182.975209 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -67.979 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: 10.633 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -311.525922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.525922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.125922 (E_RNA) where: Base-Base interactions energy: -108.713 where: short stacking energy: -75.373 Base-Backbone interact. energy: -0.081 local terms energy: -197.331772 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -302.881997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.881997 (E_RNA) where: Base-Base interactions energy: -140.936 where: short stacking energy: -85.636 Base-Backbone interact. energy: 4.597 local terms energy: -166.542994 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: 6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -705.249773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.249773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.249773 (E_RNA) where: Base-Base interactions energy: -389.160 where: short stacking energy: -266.736 Base-Backbone interact. energy: -0.228 local terms energy: -315.862474 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -69.619 flat angles C4'-P-C4' energy: -67.277 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -550.290497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290497 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -227.891 Base-Backbone interact. energy: 0.238 local terms energy: -302.503186 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -68.525 flat angles C4'-P-C4' energy: -69.892 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -567.624381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624381 (E_RNA) where: Base-Base interactions energy: -302.354 where: short stacking energy: -200.788 Base-Backbone interact. energy: 0.152 local terms energy: -265.422451 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -65.563 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -510.286406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.286406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.686406 (E_RNA) where: Base-Base interactions energy: -257.160 where: short stacking energy: -172.496 Base-Backbone interact. energy: 1.102 local terms energy: -241.628411 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. 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: -602.417861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.417861 (E_RNA) where: Base-Base interactions energy: -351.044 where: short stacking energy: -198.109 Base-Backbone interact. energy: -0.660 local terms energy: -250.714421 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -45.201 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: 4 Temperature: 1.150000 Total energy: -453.205366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.205366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.205366 (E_RNA) where: Base-Base interactions energy: -223.378 where: short stacking energy: -128.000 Base-Backbone interact. energy: 0.317 local terms energy: -230.144381 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -7.129 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -540.935663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.935663 (E_RNA) where: Base-Base interactions energy: -272.820 where: short stacking energy: -137.800 Base-Backbone interact. energy: -1.264 local terms energy: -230.851869 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -471.811051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.811051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.211051 (E_RNA) where: Base-Base interactions energy: -216.839 where: short stacking energy: -118.183 Base-Backbone interact. energy: -1.362 local terms energy: -196.009307 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -312.745885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.745885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.145885 (E_RNA) where: Base-Base interactions energy: -122.250 where: short stacking energy: -87.836 Base-Backbone interact. energy: -0.895 local terms energy: -177.001003 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: 9.484 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -278.287891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.287891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.287891 (E_RNA) where: Base-Base interactions energy: -97.715 where: short stacking energy: -95.515 Base-Backbone interact. energy: 5.397 local terms energy: -185.969563 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -712.875453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.875453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.875453 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -264.292 Base-Backbone interact. energy: 0.858 local terms energy: -327.885015 where: bonds (distance) C4'-P energy: -70.776 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -72.448 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -644.988441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.988441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.988441 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -212.887 Base-Backbone interact. energy: -0.752 local terms energy: -274.697039 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -65.212 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -516.372544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.372544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.372544 (E_RNA) where: Base-Base interactions energy: -237.892 where: short stacking energy: -167.408 Base-Backbone interact. energy: -1.686 local terms energy: -276.794778 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -71.926 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -723.400231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.400231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.400231 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -214.037 Base-Backbone interact. energy: 0.103 local terms energy: -283.256990 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -540.373767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.373767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.973767 (E_RNA) where: Base-Base interactions energy: -261.656 where: short stacking energy: -161.202 Base-Backbone interact. energy: -2.785 local terms energy: -261.533355 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -77.548 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -685.485576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.485576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.485576 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.206 local terms energy: -265.484455 where: bonds (distance) C4'-P energy: -65.930 bonds (distance) P-C4' energy: -66.159 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -536.401358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001358 (E_RNA) where: Base-Base interactions energy: -270.418 where: short stacking energy: -140.477 Base-Backbone interact. energy: 1.840 local terms energy: -235.423892 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -63.897 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -506.250456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.250456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.050456 (E_RNA) where: Base-Base interactions energy: -246.352 where: short stacking energy: -116.536 Base-Backbone interact. energy: -2.129 local terms energy: -196.569070 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -69.021 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -415.979264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.979264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.379264 (E_RNA) where: Base-Base interactions energy: -182.569 where: short stacking energy: -97.073 Base-Backbone interact. energy: -1.407 local terms energy: -192.403479 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -347.403192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.403192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003192 (E_RNA) where: Base-Base interactions energy: -164.706 where: short stacking energy: -89.780 Base-Backbone interact. energy: 1.234 local terms energy: -169.530974 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: 9.872 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. 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: -727.551118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.551118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.551118 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -249.892 Base-Backbone interact. energy: -0.727 local terms energy: -318.719540 where: bonds (distance) C4'-P energy: -75.471 bonds (distance) P-C4' energy: -65.650 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -653.258741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.258741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.258741 (E_RNA) where: Base-Base interactions energy: -335.703 where: short stacking energy: -222.281 Base-Backbone interact. energy: -3.086 local terms energy: -314.469968 where: bonds (distance) C4'-P energy: -64.381 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -53.767 tors. eta vs tors. theta energy: -55.352 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -786.612624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.612624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.812624 (E_RNA) where: Base-Base interactions energy: -466.946 where: short stacking energy: -236.920 Base-Backbone interact. energy: 0.320 local terms energy: -318.186678 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -76.203 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: -1.800 (S_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: 6 Temperature: 1.050000 Total energy: -492.960700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.960700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.960700 (E_RNA) where: Base-Base interactions energy: -225.844 where: short stacking energy: -160.117 Base-Backbone interact. energy: -1.280 local terms energy: -265.837502 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -74.442 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -661.033786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.033786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233786 (E_RNA) where: Base-Base interactions energy: -346.707 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.771 local terms energy: -239.755253 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. 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: -511.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.066077 (E_RNA) where: Base-Base interactions energy: -255.393 where: short stacking energy: -147.672 Base-Backbone interact. energy: -1.363 local terms energy: -218.309817 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -68.727 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: -36.000 (S_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: 6 Temperature: 1.200000 Total energy: -540.600249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.600249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.800249 (E_RNA) where: Base-Base interactions energy: -269.301 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.588 local terms energy: -223.911336 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -593.028248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.028248 (E_RNA) where: Base-Base interactions energy: -301.888 where: short stacking energy: -142.209 Base-Backbone interact. energy: 4.908 local terms energy: -215.048083 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -443.491616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.491616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.491616 (E_RNA) where: Base-Base interactions energy: -213.709 where: short stacking energy: -130.174 Base-Backbone interact. energy: -1.057 local terms energy: -219.726040 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -433.639798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.639798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639798 (E_RNA) where: Base-Base interactions energy: -186.935 where: short stacking energy: -101.224 Base-Backbone interact. energy: -1.608 local terms energy: -191.097218 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. 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: -794.731212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.731212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.531212 (E_RNA) where: Base-Base interactions energy: -470.554 where: short stacking energy: -262.443 Base-Backbone interact. energy: 0.048 local terms energy: -317.025466 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -828.849476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.849476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.249476 (E_RNA) where: Base-Base interactions energy: -530.271 where: short stacking energy: -252.823 Base-Backbone interact. energy: -0.315 local terms energy: -294.662694 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -628.204355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.204355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.204355 (E_RNA) where: Base-Base interactions energy: -348.672 where: short stacking energy: -206.839 Base-Backbone interact. energy: -0.440 local terms energy: -279.091771 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -727.128866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.128866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.328866 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -184.442 Base-Backbone interact. energy: -1.101 local terms energy: -257.959243 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -72.302 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -525.994982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.994982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.994982 (E_RNA) where: Base-Base interactions energy: -259.368 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.595 local terms energy: -266.031579 where: bonds (distance) C4'-P energy: -68.945 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -634.354488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.354488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754488 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -155.196 Base-Backbone interact. energy: 2.767 local terms energy: -239.485588 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: -48.600 (S_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: 7 Temperature: 1.200000 Total energy: -576.821005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.021005 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -113.428 Base-Backbone interact. energy: -2.263 local terms energy: -235.974036 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -665.024925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.024925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.624925 (E_RNA) where: Base-Base interactions energy: -332.511 where: short stacking energy: -155.416 Base-Backbone interact. energy: -1.476 local terms energy: -217.637889 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -457.837742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.837742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.237742 (E_RNA) where: Base-Base interactions energy: -216.274 where: short stacking energy: -127.445 Base-Backbone interact. energy: -1.808 local terms energy: -218.155783 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -73.722 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -719.247255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.247255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447255 (E_RNA) where: Base-Base interactions energy: -370.835 where: short stacking energy: -161.758 Base-Backbone interact. energy: 0.103 local terms energy: -211.715789 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -883.169066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.169066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.569066 (E_RNA) where: Base-Base interactions energy: -562.177 where: short stacking energy: -257.905 Base-Backbone interact. energy: -0.268 local terms energy: -317.123926 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. 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: -774.299906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.299906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.699906 (E_RNA) where: Base-Base interactions energy: -469.096 where: short stacking energy: -250.451 Base-Backbone interact. energy: -1.073 local terms energy: -291.530493 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -798.457940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.457940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.057940 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -235.755 Base-Backbone interact. energy: -0.960 local terms energy: -277.981543 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -69.459 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -604.657127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.657127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657127 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -192.398 Base-Backbone interact. energy: 0.097 local terms energy: -251.832553 where: bonds (distance) C4'-P energy: -67.467 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -682.304262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.304262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.104262 (E_RNA) where: Base-Base interactions energy: -355.249 where: short stacking energy: -184.275 Base-Backbone interact. energy: -0.585 local terms energy: -274.270116 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -466.743489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.743489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.143489 (E_RNA) where: Base-Base interactions energy: -225.484 where: short stacking energy: -128.406 Base-Backbone interact. energy: 0.058 local terms energy: -228.717315 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. 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: -779.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.700479 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -198.222 Base-Backbone interact. energy: -0.037 local terms energy: -236.125433 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -630.126881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.126881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326881 (E_RNA) where: Base-Base interactions energy: -314.021 where: short stacking energy: -161.431 Base-Backbone interact. energy: -4.280 local terms energy: -238.025151 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -820.746674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.746674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.146674 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -192.250 Base-Backbone interact. energy: 0.065 local terms energy: -222.908952 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -437.544728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.544728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.944728 (E_RNA) where: Base-Base interactions energy: -228.483 where: short stacking energy: -117.722 Base-Backbone interact. energy: -0.198 local terms energy: -187.264347 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -903.416153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.416153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.616153 (E_RNA) where: Base-Base interactions energy: -580.497 where: short stacking energy: -259.505 Base-Backbone interact. energy: -2.598 local terms energy: -318.520444 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -74.544 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -834.319368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.319368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.519368 (E_RNA) where: Base-Base interactions energy: -468.055 where: short stacking energy: -234.638 Base-Backbone interact. energy: 2.868 local terms energy: -277.332517 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -739.078471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.078471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.278471 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -241.339 Base-Backbone interact. energy: -1.765 local terms energy: -298.602012 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -69.876 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -750.586020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.586020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.586020 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -206.539 Base-Backbone interact. energy: -0.898 local terms energy: -282.801407 where: bonds (distance) C4'-P energy: -72.577 bonds (distance) P-C4' energy: -69.450 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -592.266802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.266802 (E_RNA) where: Base-Base interactions energy: -325.009 where: short stacking energy: -178.723 Base-Backbone interact. energy: 0.392 local terms energy: -267.649834 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -812.840089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.840089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.040089 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -179.795 Base-Backbone interact. energy: -0.542 local terms energy: -234.032006 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -492.037399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.037399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.637399 (E_RNA) where: Base-Base interactions energy: -244.072 where: short stacking energy: -134.851 Base-Backbone interact. energy: -3.099 local terms energy: -230.466761 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -860.012027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.012027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.212027 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -199.330 Base-Backbone interact. energy: 4.473 local terms energy: -261.081961 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -154.800 (S_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: 9 Temperature: 1.300000 Total energy: -665.714534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.714534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.514534 (E_RNA) where: Base-Base interactions energy: -346.565 where: short stacking energy: -156.360 Base-Backbone interact. energy: -2.094 local terms energy: -219.855165 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -428.276449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.076449 (E_RNA) where: Base-Base interactions energy: -188.486 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.060 local terms energy: -187.529953 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -891.620631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.620631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.820631 (E_RNA) where: Base-Base interactions energy: -575.141 where: short stacking energy: -275.657 Base-Backbone interact. energy: 2.401 local terms energy: -317.080402 where: bonds (distance) C4'-P energy: -68.797 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -866.665468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.665468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.665468 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -224.544 Base-Backbone interact. energy: -1.183 local terms energy: -293.698468 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -66.931 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -810.568235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.568235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.768235 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -210.885 Base-Backbone interact. energy: 1.933 local terms energy: -286.554583 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -693.745623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.745623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.345623 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -222.282 Base-Backbone interact. energy: -0.547 local terms energy: -270.430155 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. 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: -911.329254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.329254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.529254 (E_RNA) where: Base-Base interactions energy: -499.064 where: short stacking energy: -214.602 Base-Backbone interact. energy: 2.748 local terms energy: -269.213692 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -545.557159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.557159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.557159 (E_RNA) where: Base-Base interactions energy: -306.972 where: short stacking energy: -153.785 Base-Backbone interact. energy: -2.959 local terms energy: -235.626510 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -64.825 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -945.878850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.878850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.478850 (E_RNA) where: Base-Base interactions energy: -497.934 where: short stacking energy: -218.800 Base-Backbone interact. energy: -0.532 local terms energy: -280.012642 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -65.418 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -469.603211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.603211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.003211 (E_RNA) where: Base-Base interactions energy: -235.552 where: short stacking energy: -119.448 Base-Backbone interact. energy: 0.510 local terms energy: -212.960759 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: -21.600 (S_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: 10 Temperature: 1.300000 Total energy: -689.478985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.478985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278985 (E_RNA) where: Base-Base interactions energy: -377.535 where: short stacking energy: -164.232 Base-Backbone interact. energy: -3.206 local terms energy: -202.537984 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -507.951180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.951180 (E_RNA) where: Base-Base interactions energy: -243.042 where: short stacking energy: -119.627 Base-Backbone interact. energy: -1.212 local terms energy: -200.697313 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -897.394193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.394193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.394193 (E_RNA) where: Base-Base interactions energy: -552.671 where: short stacking energy: -279.948 Base-Backbone interact. energy: 0.434 local terms energy: -345.156783 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -72.603 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -57.464 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -919.252363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.252363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.252363 (E_RNA) where: Base-Base interactions energy: -535.920 where: short stacking energy: -259.704 Base-Backbone interact. energy: -1.354 local terms energy: -291.978711 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -50.565 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -857.907337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.907337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.507337 (E_RNA) where: Base-Base interactions energy: -483.177 where: short stacking energy: -206.805 Base-Backbone interact. energy: 1.504 local terms energy: -298.834150 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -977.415406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.415406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.015406 (E_RNA) where: Base-Base interactions energy: -521.521 where: short stacking energy: -216.126 Base-Backbone interact. energy: -0.826 local terms energy: -296.668284 where: bonds (distance) C4'-P energy: -64.598 bonds (distance) P-C4' energy: -76.491 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -643.415024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.415024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.015024 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -186.809 Base-Backbone interact. energy: 0.526 local terms energy: -253.001233 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: -14.400 (S_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: 11 Temperature: 1.150000 Total energy: -916.630411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.630411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.230411 (E_RNA) where: Base-Base interactions energy: -493.810 where: short stacking energy: -221.935 Base-Backbone interact. energy: -0.545 local terms energy: -254.875135 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. 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: -521.809642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.809642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.809642 (E_RNA) where: Base-Base interactions energy: -281.510 where: short stacking energy: -134.926 Base-Backbone interact. energy: -2.669 local terms energy: -237.630818 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -26.142 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: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -737.285241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.285241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285241 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -164.465 Base-Backbone interact. energy: -1.591 local terms energy: -219.298798 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -488.657445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.657445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.857445 (E_RNA) where: Base-Base interactions energy: -247.432 where: short stacking energy: -110.681 Base-Backbone interact. energy: -2.382 local terms energy: -201.043550 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -572.353223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.353223 (E_RNA) where: Base-Base interactions energy: -300.089 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.439 local terms energy: -181.825645 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -983.828259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.828259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.628259 (E_RNA) where: Base-Base interactions energy: -569.539 where: short stacking energy: -278.693 Base-Backbone interact. energy: -2.899 local terms energy: -314.189911 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -897.036779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.036779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.236779 (E_RNA) where: Base-Base interactions energy: -560.747 where: short stacking energy: -276.142 Base-Backbone interact. energy: -1.262 local terms energy: -333.228591 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -66.666 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1022.261982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.261982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.461982 (E_RNA) where: Base-Base interactions energy: -575.540 where: short stacking energy: -234.949 Base-Backbone interact. energy: -0.631 local terms energy: -282.290852 where: bonds (distance) C4'-P energy: -61.156 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -872.736584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.736584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.136584 (E_RNA) where: Base-Base interactions energy: -508.709 where: short stacking energy: -240.152 Base-Backbone interact. energy: -3.718 local terms energy: -275.709381 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: -84.600 (S_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: 12 Temperature: 1.100000 Total energy: -1017.957163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.957163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.757163 (E_RNA) where: Base-Base interactions energy: -553.232 where: short stacking energy: -247.051 Base-Backbone interact. energy: 0.976 local terms energy: -296.500349 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -67.369 flat angles C4'-P-C4' energy: -70.508 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -601.969603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569603 (E_RNA) where: Base-Base interactions energy: -333.583 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.062 local terms energy: -244.924683 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -46.347 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -946.652228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.652228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.252228 (E_RNA) where: Base-Base interactions energy: -530.613 where: short stacking energy: -233.165 Base-Backbone interact. energy: -0.347 local terms energy: -257.292727 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: -158.400 (S_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: -468.925232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.925232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.925232 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.772 local terms energy: -221.760755 where: bonds (distance) C4'-P energy: -65.062 bonds (distance) P-C4' energy: -65.309 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -702.761874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.761874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.161874 (E_RNA) where: Base-Base interactions energy: -359.933 where: short stacking energy: -158.771 Base-Backbone interact. energy: -1.092 local terms energy: -239.137521 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -519.494901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.494901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.694901 (E_RNA) where: Base-Base interactions energy: -293.193 where: short stacking energy: -132.059 Base-Backbone interact. energy: -1.781 local terms energy: -177.720601 where: bonds (distance) C4'-P energy: -62.481 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1022.795913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.795913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.395913 (E_RNA) where: Base-Base interactions energy: -597.629 where: short stacking energy: -271.454 Base-Backbone interact. energy: 0.457 local terms energy: -321.223784 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1018.833522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.833522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.633522 (E_RNA) where: Base-Base interactions energy: -565.788 where: short stacking energy: -249.193 Base-Backbone interact. energy: -0.543 local terms energy: -292.302590 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -822.670047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.670047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.670047 (E_RNA) where: Base-Base interactions energy: -513.697 where: short stacking energy: -243.121 Base-Backbone interact. energy: -0.460 local terms energy: -308.513716 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1092.410855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.410855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.610855 (E_RNA) where: Base-Base interactions energy: -607.651 where: short stacking energy: -278.118 Base-Backbone interact. energy: -0.800 local terms energy: -311.159383 where: bonds (distance) C4'-P energy: -62.249 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -66.942 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -874.199234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.199234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.799234 (E_RNA) where: Base-Base interactions energy: -496.978 where: short stacking energy: -194.040 Base-Backbone interact. energy: -1.428 local terms energy: -280.392716 where: bonds (distance) C4'-P energy: -60.996 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1028.403046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.403046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.803046 (E_RNA) where: Base-Base interactions energy: -589.197 where: short stacking energy: -256.119 Base-Backbone interact. energy: 1.460 local terms energy: -275.065841 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: -165.600 (S_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: 13 Temperature: 1.200000 Total energy: -587.826135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826135 (E_RNA) where: Base-Base interactions energy: -335.722 where: short stacking energy: -146.904 Base-Backbone interact. energy: 1.281 local terms energy: -226.385631 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -64.253 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -732.456296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.456296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.456296 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -188.180 Base-Backbone interact. energy: 2.883 local terms energy: -230.978417 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: -108.000 (S_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: -387.356502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.356502 (E_RNA) where: Base-Base interactions energy: -216.231 where: short stacking energy: -119.581 Base-Backbone interact. energy: 0.645 local terms energy: -171.770327 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -616.291006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.291006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291006 (E_RNA) where: Base-Base interactions energy: -342.701 where: short stacking energy: -166.408 Base-Backbone interact. energy: 0.596 local terms energy: -220.185751 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1105.806169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.806169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.606169 (E_RNA) where: Base-Base interactions energy: -610.221 where: short stacking energy: -290.314 Base-Backbone interact. energy: -0.289 local terms energy: -335.096188 where: bonds (distance) C4'-P energy: -68.319 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -75.141 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1010.324677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.324677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.124677 (E_RNA) where: Base-Base interactions energy: -599.221 where: short stacking energy: -253.629 Base-Backbone interact. energy: -2.242 local terms energy: -302.661653 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -69.001 flat angles P-C4'-P energy: -51.301 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: -106.200 (S_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: 14 Temperature: 1.000000 Total energy: -1138.989453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.989453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.789453 (E_RNA) where: Base-Base interactions energy: -642.171 where: short stacking energy: -304.284 Base-Backbone interact. energy: -1.258 local terms energy: -326.360451 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -70.815 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -58.484 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -789.045978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.045978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.045978 (E_RNA) where: Base-Base interactions energy: -509.404 where: short stacking energy: -242.313 Base-Backbone interact. energy: 4.306 local terms energy: -283.948625 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -69.861 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -54.371 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1089.896459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.896459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.496459 (E_RNA) where: Base-Base interactions energy: -624.670 where: short stacking energy: -264.571 Base-Backbone interact. energy: -0.105 local terms energy: -297.721545 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -69.768 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -894.599422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.599422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.399422 (E_RNA) where: Base-Base interactions energy: -504.748 where: short stacking energy: -198.888 Base-Backbone interact. energy: -0.593 local terms energy: -256.057982 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -786.142828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.142828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.742828 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -202.108 Base-Backbone interact. energy: 0.034 local terms energy: -261.831839 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: -113.400 (S_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: 14 Temperature: 1.250000 Total energy: -538.276445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.276445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.076445 (E_RNA) where: Base-Base interactions energy: -308.162 where: short stacking energy: -134.634 Base-Backbone interact. energy: -0.874 local terms energy: -204.040099 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -674.816750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.816750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.616750 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -178.733 Base-Backbone interact. energy: 0.410 local terms energy: -215.706687 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: -61.200 (S_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: -343.082659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.082659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.082659 (E_RNA) where: Base-Base interactions energy: -136.426 where: short stacking energy: -83.117 Base-Backbone interact. energy: -0.743 local terms energy: -205.913130 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -70.976 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1103.337109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.337109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.537109 (E_RNA) where: Base-Base interactions energy: -626.213 where: short stacking energy: -296.861 Base-Backbone interact. energy: 0.242 local terms energy: -313.566021 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -73.315 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -70.899 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1156.135965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.135965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.135965 (E_RNA) where: Base-Base interactions energy: -651.133 where: short stacking energy: -287.608 Base-Backbone interact. energy: -1.012 local terms energy: -323.991385 where: bonds (distance) C4'-P energy: -70.231 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -69.366 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -976.056917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.056917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.856917 (E_RNA) where: Base-Base interactions energy: -579.593 where: short stacking energy: -253.238 Base-Backbone interact. energy: 0.125 local terms energy: -290.389039 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1140.549633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.549633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.549633 (E_RNA) where: Base-Base interactions energy: -667.694 where: short stacking energy: -306.125 Base-Backbone interact. energy: -0.051 local terms energy: -292.804252 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -738.038021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.038021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.038021 (E_RNA) where: Base-Base interactions energy: -473.575 where: short stacking energy: -232.462 Base-Backbone interact. energy: -1.685 local terms energy: -262.777336 where: bonds (distance) C4'-P energy: -64.286 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -48.308 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -938.262102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.262102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.062102 (E_RNA) where: Base-Base interactions energy: -532.203 where: short stacking energy: -221.738 Base-Backbone interact. energy: -0.135 local terms energy: -263.724520 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -792.250401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.250401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.650401 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -182.635 Base-Backbone interact. energy: -0.161 local terms energy: -269.372371 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -63.270 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -715.464188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.464188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.464188 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.715 local terms energy: -232.137389 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: -72.000 (S_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: 15 Temperature: 1.300000 Total energy: -459.844714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.844714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.644714 (E_RNA) where: Base-Base interactions energy: -243.800 where: short stacking energy: -123.307 Base-Backbone interact. energy: -1.600 local terms energy: -198.244573 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: -16.200 (S_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: -342.141552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.141552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.141552 (E_RNA) where: Base-Base interactions energy: -140.274 where: short stacking energy: -90.419 Base-Backbone interact. energy: -1.376 local terms energy: -200.491784 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -3.676 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1216.029669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.029669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.029669 (E_RNA) where: Base-Base interactions energy: -673.294 where: short stacking energy: -314.558 Base-Backbone interact. energy: -1.294 local terms energy: -361.441329 where: bonds (distance) C4'-P energy: -65.844 bonds (distance) P-C4' energy: -75.580 flat angles C4'-P-C4' energy: -76.193 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -93.513 Dist. restrs. and SS energy: -180.000 (S_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: -1055.555149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.555149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.555149 (E_RNA) where: Base-Base interactions energy: -599.359 where: short stacking energy: -260.570 Base-Backbone interact. energy: 0.059 local terms energy: -294.255876 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -70.939 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: -162.000 (S_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: 16 Temperature: 1.000000 Total energy: -1160.022644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.022644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.822644 (E_RNA) where: Base-Base interactions energy: -660.330 where: short stacking energy: -286.352 Base-Backbone interact. energy: -0.558 local terms energy: -320.934024 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -70.323 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: -178.200 (S_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: 16 Temperature: 1.050000 Total energy: -983.312112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.312112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.512112 (E_RNA) where: Base-Base interactions energy: -585.149 where: short stacking energy: -250.708 Base-Backbone interact. energy: 1.688 local terms energy: -299.051498 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -68.801 flat angles C4'-P-C4' energy: -65.011 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: -100.800 (S_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: 16 Temperature: 1.100000 Total energy: -961.932970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.932970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.932970 (E_RNA) where: Base-Base interactions energy: -516.389 where: short stacking energy: -204.508 Base-Backbone interact. energy: 0.585 local terms energy: -293.129487 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -624.660934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.660934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.660934 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -185.240 Base-Backbone interact. energy: -1.107 local terms energy: -243.135069 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -806.106092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.106092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.706092 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -206.238 Base-Backbone interact. energy: -1.326 local terms energy: -255.740837 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -718.330512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.330512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.730512 (E_RNA) where: Base-Base interactions energy: -398.083 where: short stacking energy: -177.198 Base-Backbone interact. energy: 0.495 local terms energy: -245.142341 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -64.002 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: -75.600 (S_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: -380.325550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.325550 (E_RNA) where: Base-Base interactions energy: -168.993 where: short stacking energy: -103.678 Base-Backbone interact. energy: 2.721 local terms energy: -214.053160 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -8.289 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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -441.385220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.385220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.185220 (E_RNA) where: Base-Base interactions energy: -244.492 where: short stacking energy: -112.234 Base-Backbone interact. energy: -1.819 local terms energy: -169.874617 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -59.474 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: 4.901 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1207.976788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.976788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.776788 (E_RNA) where: Base-Base interactions energy: -682.022 where: short stacking energy: -316.073 Base-Backbone interact. energy: -0.154 local terms energy: -347.601187 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -69.715 flat angles C4'-P-C4' energy: -73.450 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -94.743 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1201.227121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.227121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.027121 (E_RNA) where: Base-Base interactions energy: -685.586 where: short stacking energy: -299.906 Base-Backbone interact. energy: -0.619 local terms energy: -336.822211 where: bonds (distance) C4'-P energy: -71.668 bonds (distance) P-C4' energy: -66.089 flat angles C4'-P-C4' energy: -69.888 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: -178.200 (S_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: 17 Temperature: 1.000000 Total energy: -1024.357976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.357976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.557976 (E_RNA) where: Base-Base interactions energy: -568.093 where: short stacking energy: -260.131 Base-Backbone interact. energy: -1.217 local terms energy: -291.247258 where: bonds (distance) C4'-P energy: -63.810 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -67.686 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: -163.800 (S_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: 17 Temperature: 1.050000 Total energy: -980.478536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.478536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.278536 (E_RNA) where: Base-Base interactions energy: -591.863 where: short stacking energy: -251.546 Base-Backbone interact. energy: 0.109 local terms energy: -291.525167 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -61.989 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -977.473525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.473525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.273525 (E_RNA) where: Base-Base interactions energy: -557.816 where: short stacking energy: -241.653 Base-Backbone interact. energy: -1.117 local terms energy: -267.341365 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -842.772378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.772378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.772378 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -201.045 Base-Backbone interact. energy: -0.873 local terms energy: -297.930497 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -68.041 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -593.476341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476341 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -157.584 Base-Backbone interact. energy: -2.032 local terms energy: -229.500440 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -29.798 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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -827.247653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.247653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.647653 (E_RNA) where: Base-Base interactions energy: -502.810 where: short stacking energy: -217.279 Base-Backbone interact. energy: 1.660 local terms energy: -241.498376 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: -84.600 (S_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: -378.056343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.056343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.056343 (E_RNA) where: Base-Base interactions energy: -187.003 where: short stacking energy: -105.998 Base-Backbone interact. energy: -2.284 local terms energy: -188.768696 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: 6.543 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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -417.720497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.720497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.320497 (E_RNA) where: Base-Base interactions energy: -215.136 where: short stacking energy: -118.250 Base-Backbone interact. energy: -1.320 local terms energy: -186.864253 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: -14.400 (S_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: 18 Temperature: 0.900000 Total energy: -1233.159930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.159930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.759930 (E_RNA) where: Base-Base interactions energy: -710.845 where: short stacking energy: -322.816 Base-Backbone interact. energy: -1.493 local terms energy: -344.421955 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -56.155 tors. eta vs tors. theta energy: -91.373 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1183.042549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.042549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.842549 (E_RNA) where: Base-Base interactions energy: -667.022 where: short stacking energy: -293.292 Base-Backbone interact. energy: -0.375 local terms energy: -337.445380 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -70.916 flat angles C4'-P-C4' energy: -76.577 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -81.380 Dist. restrs. and SS energy: -178.200 (S_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: 18 Temperature: 1.000000 Total energy: -1040.725594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.725594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.725594 (E_RNA) where: Base-Base interactions energy: -592.575 where: short stacking energy: -288.217 Base-Backbone interact. energy: 0.127 local terms energy: -286.277828 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -63.031 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: -162.000 (S_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: 18 Temperature: 1.050000 Total energy: -974.846530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.846530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.846530 (E_RNA) where: Base-Base interactions energy: -595.228 where: short stacking energy: -236.918 Base-Backbone interact. energy: -1.462 local terms energy: -279.156704 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: -99.000 (S_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: 18 Temperature: 1.100000 Total energy: -1000.821336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.821336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.621336 (E_RNA) where: Base-Base interactions energy: -575.142 where: short stacking energy: -233.233 Base-Backbone interact. energy: -1.237 local terms energy: -273.242409 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -854.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.177882 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -208.516 Base-Backbone interact. energy: -1.204 local terms energy: -282.865440 where: bonds (distance) C4'-P energy: -69.239 bonds (distance) P-C4' energy: -67.424 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -855.866706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.866706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.066706 (E_RNA) where: Base-Base interactions energy: -498.361 where: short stacking energy: -210.126 Base-Backbone interact. energy: -2.125 local terms energy: -272.581251 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -556.898573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.898573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898573 (E_RNA) where: Base-Base interactions energy: -332.434 where: short stacking energy: -164.489 Base-Backbone interact. energy: -1.300 local terms energy: -223.164793 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -63.749 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -25.250 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: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -529.588430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.588430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.588430 (E_RNA) where: Base-Base interactions energy: -260.450 where: short stacking energy: -122.149 Base-Backbone interact. energy: 0.279 local terms energy: -188.417582 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: -81.000 (S_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: -332.730589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.730589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.930589 (E_RNA) where: Base-Base interactions energy: -142.436 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.090 local terms energy: -188.404680 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: -1.800 (S_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: 19 Temperature: 0.900000 Total energy: -1239.637581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.637581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.437581 (E_RNA) where: Base-Base interactions energy: -699.673 where: short stacking energy: -315.696 Base-Backbone interact. energy: -0.869 local terms energy: -360.895583 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -53.459 tors. eta vs tors. theta energy: -95.230 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1193.220176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.220176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.820176 (E_RNA) where: Base-Base interactions energy: -690.120 where: short stacking energy: -312.729 Base-Backbone interact. energy: -0.707 local terms energy: -325.993626 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -86.927 Dist. restrs. and SS energy: -176.400 (S_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: 19 Temperature: 1.000000 Total energy: -1055.396904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.396904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.596904 (E_RNA) where: Base-Base interactions energy: -585.161 where: short stacking energy: -268.886 Base-Backbone interact. energy: 0.594 local terms energy: -307.029310 where: bonds (distance) C4'-P energy: -69.513 bonds (distance) P-C4' energy: -61.821 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -1042.442292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.442292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.442292 (E_RNA) where: Base-Base interactions energy: -600.237 where: short stacking energy: -265.654 Base-Backbone interact. energy: -0.596 local terms energy: -288.608891 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -894.306579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.306579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.906579 (E_RNA) where: Base-Base interactions energy: -530.261 where: short stacking energy: -216.392 Base-Backbone interact. energy: -1.537 local terms energy: -267.108882 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -895.822718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.822718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.422718 (E_RNA) where: Base-Base interactions energy: -528.052 where: short stacking energy: -221.197 Base-Backbone interact. energy: -1.849 local terms energy: -279.522036 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -71.513 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -825.756139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.956139 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -205.494 Base-Backbone interact. energy: -0.087 local terms energy: -248.482316 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: -136.800 (S_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: 19 Temperature: 1.250000 Total energy: -657.505964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.505964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705964 (E_RNA) where: Base-Base interactions energy: -350.527 where: short stacking energy: -148.877 Base-Backbone interact. energy: 0.242 local terms energy: -224.420579 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -470.925270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.925270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.325270 (E_RNA) where: Base-Base interactions energy: -263.266 where: short stacking energy: -161.071 Base-Backbone interact. energy: 0.595 local terms energy: -204.653663 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: -3.600 (S_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: -341.322706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.322706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.922706 (E_RNA) where: Base-Base interactions energy: -142.860 where: short stacking energy: -76.537 Base-Backbone interact. energy: -1.359 local terms energy: -191.703629 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: -5.400 (S_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: 20 Temperature: 0.900000 Total energy: -1244.328639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.328639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.328639 (E_RNA) where: Base-Base interactions energy: -720.348 where: short stacking energy: -340.178 Base-Backbone interact. energy: -1.767 local terms energy: -342.213554 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -83.158 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1216.894226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.894226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.694226 (E_RNA) where: Base-Base interactions energy: -695.113 where: short stacking energy: -327.516 Base-Backbone interact. energy: -1.629 local terms energy: -341.952279 where: bonds (distance) C4'-P energy: -62.481 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -93.040 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1096.690079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.690079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.290079 (E_RNA) where: Base-Base interactions energy: -630.564 where: short stacking energy: -282.235 Base-Backbone interact. energy: -1.260 local terms energy: -306.466358 where: bonds (distance) C4'-P energy: -70.115 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -71.867 flat angles P-C4'-P energy: -48.911 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: -158.400 (S_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: 20 Temperature: 1.050000 Total energy: -1039.830899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.830899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.230899 (E_RNA) where: Base-Base interactions energy: -591.585 where: short stacking energy: -263.811 Base-Backbone interact. energy: 3.364 local terms energy: -286.009404 where: bonds (distance) C4'-P energy: -64.790 bonds (distance) P-C4' energy: -67.699 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -63.561 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1000.039585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.039585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.639585 (E_RNA) where: Base-Base interactions energy: -593.818 where: short stacking energy: -250.331 Base-Backbone interact. energy: -1.763 local terms energy: -291.058081 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -894.428721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.428721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.428721 (E_RNA) where: Base-Base interactions energy: -530.870 where: short stacking energy: -237.673 Base-Backbone interact. energy: -0.951 local terms energy: -263.607290 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -890.486463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.486463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.886463 (E_RNA) where: Base-Base interactions energy: -465.505 where: short stacking energy: -209.580 Base-Backbone interact. energy: -0.717 local terms energy: -276.664897 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: -147.600 (S_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: 20 Temperature: 1.250000 Total energy: -791.980708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.980708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.580708 (E_RNA) where: Base-Base interactions energy: -465.336 where: short stacking energy: -197.622 Base-Backbone interact. energy: 1.199 local terms energy: -241.443788 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -491.245899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.245899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.845899 (E_RNA) where: Base-Base interactions energy: -242.209 where: short stacking energy: -118.186 Base-Backbone interact. energy: -1.616 local terms energy: -206.020038 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -399.408551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.408551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808551 (E_RNA) where: Base-Base interactions energy: -211.510 where: short stacking energy: -114.871 Base-Backbone interact. energy: 1.700 local terms energy: -176.997742 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: -12.600 (S_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: 21 Temperature: 0.900000 Total energy: -1251.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.703538 (E_RNA) where: Base-Base interactions energy: -727.730 where: short stacking energy: -327.704 Base-Backbone interact. energy: -1.357 local terms energy: -342.616172 where: bonds (distance) C4'-P energy: -72.806 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -78.556 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1206.018611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.018611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.018611 (E_RNA) where: Base-Base interactions energy: -676.394 where: short stacking energy: -305.197 Base-Backbone interact. energy: -0.896 local terms energy: -348.727957 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -79.454 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -84.054 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1155.912918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.912918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.912918 (E_RNA) where: Base-Base interactions energy: -679.996 where: short stacking energy: -294.967 Base-Backbone interact. energy: -0.527 local terms energy: -322.390280 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -81.262 Dist. restrs. and SS energy: -153.000 (S_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: 21 Temperature: 1.050000 Total energy: -1019.683344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.683344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.283344 (E_RNA) where: Base-Base interactions energy: -592.187 where: short stacking energy: -265.748 Base-Backbone interact. energy: -0.701 local terms energy: -268.394937 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1039.737282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.737282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.737282 (E_RNA) where: Base-Base interactions energy: -634.239 where: short stacking energy: -254.195 Base-Backbone interact. energy: -0.907 local terms energy: -278.591557 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -923.548702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.548702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.548702 (E_RNA) where: Base-Base interactions energy: -550.131 where: short stacking energy: -233.491 Base-Backbone interact. energy: -1.380 local terms energy: -273.037440 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -904.600224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.600224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.600224 (E_RNA) where: Base-Base interactions energy: -481.743 where: short stacking energy: -209.314 Base-Backbone interact. energy: 0.026 local terms energy: -269.882995 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -153.000 (S_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: 21 Temperature: 1.250000 Total energy: -839.834692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.834692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.034692 (E_RNA) where: Base-Base interactions energy: -505.279 where: short stacking energy: -197.947 Base-Backbone interact. energy: -0.993 local terms energy: -241.762532 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: -91.800 (S_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: 21 Temperature: 1.300000 Total energy: -556.776260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.976260 (E_RNA) where: Base-Base interactions energy: -304.855 where: short stacking energy: -114.944 Base-Backbone interact. energy: 0.586 local terms energy: -196.707046 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -397.356814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.356814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.156814 (E_RNA) where: Base-Base interactions energy: -198.168 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.771 local terms energy: -191.218429 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1242.970368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.970368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.970368 (E_RNA) where: Base-Base interactions energy: -710.383 where: short stacking energy: -311.822 Base-Backbone interact. energy: -0.101 local terms energy: -352.485860 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -77.137 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -91.061 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1270.331963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.331963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.331963 (E_RNA) where: Base-Base interactions energy: -745.831 where: short stacking energy: -330.149 Base-Backbone interact. energy: -0.542 local terms energy: -343.958828 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -80.267 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -87.697 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1144.731955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.731955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.131955 (E_RNA) where: Base-Base interactions energy: -671.487 where: short stacking energy: -282.229 Base-Backbone interact. energy: -0.150 local terms energy: -316.495206 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -69.412 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: -156.600 (S_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: 22 Temperature: 1.050000 Total energy: -1027.874341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.874341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.474341 (E_RNA) where: Base-Base interactions energy: -584.484 where: short stacking energy: -254.117 Base-Backbone interact. energy: -0.483 local terms energy: -275.507747 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1086.851439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.851439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.851439 (E_RNA) where: Base-Base interactions energy: -653.889 where: short stacking energy: -277.735 Base-Backbone interact. energy: -0.896 local terms energy: -306.066149 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -953.505928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.505928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.305928 (E_RNA) where: Base-Base interactions energy: -576.131 where: short stacking energy: -238.372 Base-Backbone interact. energy: -1.056 local terms energy: -279.118354 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -893.521985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.521985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.721985 (E_RNA) where: Base-Base interactions energy: -494.700 where: short stacking energy: -227.384 Base-Backbone interact. energy: 0.112 local terms energy: -253.134691 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: -145.800 (S_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: 22 Temperature: 1.250000 Total energy: -773.760967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.760967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.760967 (E_RNA) where: Base-Base interactions energy: -455.688 where: short stacking energy: -193.075 Base-Backbone interact. energy: 5.988 local terms energy: -225.060676 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: -99.000 (S_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: 22 Temperature: 1.300000 Total energy: -509.166747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.166747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.966747 (E_RNA) where: Base-Base interactions energy: -236.241 where: short stacking energy: -104.080 Base-Backbone interact. energy: -0.814 local terms energy: -201.911404 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -427.933602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.933602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.933602 (E_RNA) where: Base-Base interactions energy: -201.883 where: short stacking energy: -131.089 Base-Backbone interact. energy: 2.288 local terms energy: -228.338731 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1246.407660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.407660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.207660 (E_RNA) where: Base-Base interactions energy: -720.964 where: short stacking energy: -315.282 Base-Backbone interact. energy: -0.336 local terms energy: -346.908475 where: bonds (distance) C4'-P energy: -63.345 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -71.077 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -92.608 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1267.331244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.331244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.331244 (E_RNA) where: Base-Base interactions energy: -743.955 where: short stacking energy: -324.512 Base-Backbone interact. energy: -0.053 local terms energy: -343.322803 where: bonds (distance) C4'-P energy: -74.865 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -79.998 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -87.122 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1166.406746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.406746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.406746 (E_RNA) where: Base-Base interactions energy: -682.942 where: short stacking energy: -299.346 Base-Backbone interact. energy: -0.606 local terms energy: -329.858585 where: bonds (distance) C4'-P energy: -68.398 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -84.436 Dist. restrs. and SS energy: -153.000 (S_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: 23 Temperature: 1.050000 Total energy: -1087.973933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.973933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.773933 (E_RNA) where: Base-Base interactions energy: -679.201 where: short stacking energy: -277.638 Base-Backbone interact. energy: -1.087 local terms energy: -292.486771 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -995.057905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.057905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.057905 (E_RNA) where: Base-Base interactions energy: -563.523 where: short stacking energy: -229.927 Base-Backbone interact. energy: 2.999 local terms energy: -254.534292 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -965.776221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.776221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.576221 (E_RNA) where: Base-Base interactions energy: -523.370 where: short stacking energy: -236.862 Base-Backbone interact. energy: -1.580 local terms energy: -271.625392 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -68.525 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -917.278002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.278002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.478002 (E_RNA) where: Base-Base interactions energy: -549.320 where: short stacking energy: -219.567 Base-Backbone interact. energy: -3.337 local terms energy: -263.821589 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -69.023 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: -100.800 (S_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: 23 Temperature: 1.250000 Total energy: -851.388347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.388347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.588347 (E_RNA) where: Base-Base interactions energy: -497.062 where: short stacking energy: -216.306 Base-Backbone interact. energy: 1.216 local terms energy: -263.742314 where: bonds (distance) C4'-P energy: -60.593 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: -91.800 (S_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: -512.881285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.881285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.081285 (E_RNA) where: Base-Base interactions energy: -238.762 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.495 local terms energy: -208.824919 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -451.284238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.284238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.284238 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -119.459 Base-Backbone interact. energy: 2.506 local terms energy: -204.901968 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: -18.000 (S_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: 24 Temperature: 0.900000 Total energy: -1263.574338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.574338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.574338 (E_RNA) where: Base-Base interactions energy: -731.980 where: short stacking energy: -328.410 Base-Backbone interact. energy: -1.273 local terms energy: -350.321184 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -74.896 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -92.445 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1216.265482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.265482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.265482 (E_RNA) where: Base-Base interactions energy: -684.990 where: short stacking energy: -329.488 Base-Backbone interact. energy: -0.210 local terms energy: -351.066068 where: bonds (distance) C4'-P energy: -64.136 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -94.905 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1174.465793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.465793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.065793 (E_RNA) where: Base-Base interactions energy: -688.867 where: short stacking energy: -306.315 Base-Backbone interact. energy: -0.392 local terms energy: -326.807031 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -85.808 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1143.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.568036 (E_RNA) where: Base-Base interactions energy: -710.335 where: short stacking energy: -289.605 Base-Backbone interact. energy: -0.012 local terms energy: -318.221341 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -72.704 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1010.738339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.738339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.738339 (E_RNA) where: Base-Base interactions energy: -556.868 where: short stacking energy: -229.098 Base-Backbone interact. energy: -2.026 local terms energy: -271.844382 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -941.473508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.473508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.473508 (E_RNA) where: Base-Base interactions energy: -511.379 where: short stacking energy: -219.976 Base-Backbone interact. energy: -0.727 local terms energy: -267.366634 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: -162.000 (S_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: 24 Temperature: 1.200000 Total energy: -871.313637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.313637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.713637 (E_RNA) where: Base-Base interactions energy: -521.263 where: short stacking energy: -220.465 Base-Backbone interact. energy: 0.070 local terms energy: -256.520427 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -900.666278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.666278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.866278 (E_RNA) where: Base-Base interactions energy: -564.761 where: short stacking energy: -236.546 Base-Backbone interact. energy: -0.495 local terms energy: -234.609493 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: -100.800 (S_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: 24 Temperature: 1.300000 Total energy: -516.959520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759520 (E_RNA) where: Base-Base interactions energy: -228.390 where: short stacking energy: -122.879 Base-Backbone interact. energy: -0.209 local terms energy: -218.161024 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -395.344364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.344364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.144364 (E_RNA) where: Base-Base interactions energy: -214.011 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.996 local terms energy: -173.137819 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1304.627927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.627927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.427927 (E_RNA) where: Base-Base interactions energy: -742.501 where: short stacking energy: -338.227 Base-Backbone interact. energy: -0.820 local terms energy: -383.107492 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -83.601 flat angles P-C4'-P energy: -54.507 tors. eta vs tors. theta energy: -106.521 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1253.734336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.734336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.534336 (E_RNA) where: Base-Base interactions energy: -718.858 where: short stacking energy: -324.960 Base-Backbone interact. energy: -0.028 local terms energy: -356.648027 where: bonds (distance) C4'-P energy: -66.657 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -75.857 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -99.130 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1182.342718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.342718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.542718 (E_RNA) where: Base-Base interactions energy: -679.925 where: short stacking energy: -291.811 Base-Backbone interact. energy: -1.875 local terms energy: -345.742606 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -87.236 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1146.553550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.553550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.753550 (E_RNA) where: Base-Base interactions energy: -723.957 where: short stacking energy: -285.994 Base-Backbone interact. energy: -2.771 local terms energy: -310.025988 where: bonds (distance) C4'-P energy: -65.735 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1054.235180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.235180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.235180 (E_RNA) where: Base-Base interactions energy: -602.062 where: short stacking energy: -261.440 Base-Backbone interact. energy: 0.322 local terms energy: -272.495120 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -972.402157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.402157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.802157 (E_RNA) where: Base-Base interactions energy: -535.690 where: short stacking energy: -248.680 Base-Backbone interact. energy: 1.248 local terms energy: -263.360130 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: -174.600 (S_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: -846.543544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.543544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.143544 (E_RNA) where: Base-Base interactions energy: -473.633 where: short stacking energy: -210.755 Base-Backbone interact. energy: 0.555 local terms energy: -278.065980 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -62.682 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -863.588909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.588909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.788909 (E_RNA) where: Base-Base interactions energy: -513.323 where: short stacking energy: -205.815 Base-Backbone interact. energy: 1.918 local terms energy: -251.384249 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -63.584 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: -100.800 (S_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: 25 Temperature: 1.300000 Total energy: -541.400738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.400738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.400738 (E_RNA) where: Base-Base interactions energy: -254.641 where: short stacking energy: -143.385 Base-Backbone interact. energy: -1.545 local terms energy: -213.214274 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -389.743393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.743393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.143393 (E_RNA) where: Base-Base interactions energy: -198.213 where: short stacking energy: -114.055 Base-Backbone interact. energy: -1.628 local terms energy: -186.302004 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: -3.600 (S_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: 26 Temperature: 0.900000 Total energy: -1300.412159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.412159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.012159 (E_RNA) where: Base-Base interactions energy: -761.555 where: short stacking energy: -348.906 Base-Backbone interact. energy: 0.214 local terms energy: -362.670811 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -103.894 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1250.892165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.892165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.892165 (E_RNA) where: Base-Base interactions energy: -713.239 where: short stacking energy: -335.129 Base-Backbone interact. energy: -1.616 local terms energy: -356.037449 where: bonds (distance) C4'-P energy: -69.032 bonds (distance) P-C4' energy: -66.085 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -92.450 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1162.021505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.021505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.621505 (E_RNA) where: Base-Base interactions energy: -729.035 where: short stacking energy: -284.802 Base-Backbone interact. energy: -0.836 local terms energy: -318.750945 where: bonds (distance) C4'-P energy: -76.265 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1148.809975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.809975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.409975 (E_RNA) where: Base-Base interactions energy: -666.517 where: short stacking energy: -285.468 Base-Backbone interact. energy: -1.700 local terms energy: -322.192477 where: bonds (distance) C4'-P energy: -71.608 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -72.301 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -992.187500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.187500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.187500 (E_RNA) where: Base-Base interactions energy: -544.722 where: short stacking energy: -219.313 Base-Backbone interact. energy: -1.129 local terms energy: -266.335928 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: -180.000 (S_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: 26 Temperature: 1.150000 Total energy: -985.431552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.431552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.631552 (E_RNA) where: Base-Base interactions energy: -559.874 where: short stacking energy: -248.046 Base-Backbone interact. energy: -0.479 local terms energy: -252.278661 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -909.886749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.886749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.286749 (E_RNA) where: Base-Base interactions energy: -547.008 where: short stacking energy: -222.026 Base-Backbone interact. energy: -1.081 local terms energy: -259.198274 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -102.600 (S_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: 26 Temperature: 1.250000 Total energy: -786.017388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.017388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.817388 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -198.996 Base-Backbone interact. energy: 1.993 local terms energy: -240.443472 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -621.545019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.545019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.145019 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -156.920 Base-Backbone interact. energy: -1.074 local terms energy: -212.591201 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -385.158675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.158675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.158675 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -121.759 Base-Backbone interact. energy: -1.099 local terms energy: -173.964713 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: -9.000 (S_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: 27 Temperature: 0.900000 Total energy: -1304.419985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.419985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.219985 (E_RNA) where: Base-Base interactions energy: -750.838 where: short stacking energy: -334.989 Base-Backbone interact. energy: -1.630 local terms energy: -373.751637 where: bonds (distance) C4'-P energy: -72.443 bonds (distance) P-C4' energy: -75.189 flat angles C4'-P-C4' energy: -74.793 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -99.604 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1217.481663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.481663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.481663 (E_RNA) where: Base-Base interactions energy: -690.318 where: short stacking energy: -304.803 Base-Backbone interact. energy: -0.557 local terms energy: -346.606567 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -72.651 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -91.467 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1187.474687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.474687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.274687 (E_RNA) where: Base-Base interactions energy: -741.304 where: short stacking energy: -309.058 Base-Backbone interact. energy: -1.134 local terms energy: -329.837040 where: bonds (distance) C4'-P energy: -65.046 bonds (distance) P-C4' energy: -62.910 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1162.646900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.646900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.246900 (E_RNA) where: Base-Base interactions energy: -670.581 where: short stacking energy: -283.281 Base-Backbone interact. energy: 1.345 local terms energy: -335.010704 where: bonds (distance) C4'-P energy: -70.426 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1011.340450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.340450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.940450 (E_RNA) where: Base-Base interactions energy: -545.933 where: short stacking energy: -245.875 Base-Backbone interact. energy: 0.840 local terms energy: -289.847287 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: -176.400 (S_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: 27 Temperature: 1.150000 Total energy: -996.516614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.516614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.716614 (E_RNA) where: Base-Base interactions energy: -537.196 where: short stacking energy: -222.749 Base-Backbone interact. energy: 1.182 local terms energy: -296.702642 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -952.493725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.493725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.693725 (E_RNA) where: Base-Base interactions energy: -585.241 where: short stacking energy: -229.214 Base-Backbone interact. energy: 1.727 local terms energy: -268.179079 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: -100.800 (S_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: 27 Temperature: 1.250000 Total energy: -799.845374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.845374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.845374 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -196.909 Base-Backbone interact. energy: 0.182 local terms energy: -246.975910 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: -99.000 (S_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: 27 Temperature: 1.300000 Total energy: -788.922972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.922972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522972 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.094 local terms energy: -219.275127 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -344.072349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.672349 (E_RNA) where: Base-Base interactions energy: -145.718 where: short stacking energy: -94.463 Base-Backbone interact. energy: -1.695 local terms energy: -191.259867 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: -5.400 (S_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: 28 Temperature: 0.900000 Total energy: -1285.847784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.847784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.847784 (E_RNA) where: Base-Base interactions energy: -743.590 where: short stacking energy: -332.549 Base-Backbone interact. energy: -0.108 local terms energy: -362.149584 where: bonds (distance) C4'-P energy: -74.894 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -96.266 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1218.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.457572 (E_RNA) where: Base-Base interactions energy: -705.552 where: short stacking energy: -322.545 Base-Backbone interact. energy: -0.985 local terms energy: -333.919942 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -88.245 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1184.212059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.212059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.012059 (E_RNA) where: Base-Base interactions energy: -740.099 where: short stacking energy: -289.853 Base-Backbone interact. energy: -1.579 local terms energy: -327.333386 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -65.188 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -47.590 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. 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: -1158.319689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.319689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.319689 (E_RNA) where: Base-Base interactions energy: -682.130 where: short stacking energy: -300.776 Base-Backbone interact. energy: -2.065 local terms energy: -312.124440 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -72.301 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1033.784046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.784046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.584046 (E_RNA) where: Base-Base interactions energy: -593.425 where: short stacking energy: -253.600 Base-Backbone interact. energy: -4.683 local terms energy: -266.475865 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -993.474231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.474231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.074231 (E_RNA) where: Base-Base interactions energy: -551.395 where: short stacking energy: -237.411 Base-Backbone interact. energy: 4.932 local terms energy: -270.611182 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: -176.400 (S_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: -872.301213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.301213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.501213 (E_RNA) where: Base-Base interactions energy: -476.889 where: short stacking energy: -219.329 Base-Backbone interact. energy: 1.777 local terms energy: -260.389429 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -905.818062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.818062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.818062 (E_RNA) where: Base-Base interactions energy: -547.729 where: short stacking energy: -216.745 Base-Backbone interact. energy: -1.063 local terms energy: -258.026767 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: -99.000 (S_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: 28 Temperature: 1.300000 Total energy: -855.054259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.054259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.054259 (E_RNA) where: Base-Base interactions energy: -476.593 where: short stacking energy: -185.262 Base-Backbone interact. energy: -2.626 local terms energy: -231.834704 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -337.441615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.441615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.641615 (E_RNA) where: Base-Base interactions energy: -146.486 where: short stacking energy: -84.617 Base-Backbone interact. energy: -1.414 local terms energy: -187.741115 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -70.073 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: 7.486 Dist. restrs. and SS energy: -1.800 (S_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: 29 Temperature: 0.900000 Total energy: -1289.580616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.580616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.380616 (E_RNA) where: Base-Base interactions energy: -764.670 where: short stacking energy: -332.117 Base-Backbone interact. energy: -0.824 local terms energy: -345.886961 where: bonds (distance) C4'-P energy: -63.345 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -99.897 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1244.429284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.429284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.229284 (E_RNA) where: Base-Base interactions energy: -699.242 where: short stacking energy: -331.136 Base-Backbone interact. energy: -0.698 local terms energy: -366.289257 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -70.138 flat angles C4'-P-C4' energy: -81.012 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -96.113 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1158.135800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.135800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.935800 (E_RNA) where: Base-Base interactions energy: -716.305 where: short stacking energy: -301.061 Base-Backbone interact. energy: -1.664 local terms energy: -324.966524 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1180.946339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.946339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.746339 (E_RNA) where: Base-Base interactions energy: -693.291 where: short stacking energy: -301.134 Base-Backbone interact. energy: 0.851 local terms energy: -337.306495 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -72.956 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -85.898 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1029.661543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.661543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.061543 (E_RNA) where: Base-Base interactions energy: -576.577 where: short stacking energy: -244.288 Base-Backbone interact. energy: -1.481 local terms energy: -277.003109 where: bonds (distance) C4'-P energy: -58.639 bonds (distance) P-C4' energy: -71.202 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -976.367023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.367023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.567023 (E_RNA) where: Base-Base interactions energy: -525.670 where: short stacking energy: -231.386 Base-Backbone interact. energy: -0.702 local terms energy: -277.194608 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: -172.800 (S_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: -847.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.056115 (E_RNA) where: Base-Base interactions energy: -462.819 where: short stacking energy: -206.335 Base-Backbone interact. energy: -0.752 local terms energy: -254.485269 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: -129.600 (S_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: 29 Temperature: 1.250000 Total energy: -906.942267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.942267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.142267 (E_RNA) where: Base-Base interactions energy: -496.548 where: short stacking energy: -211.953 Base-Backbone interact. energy: -0.832 local terms energy: -245.762873 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -871.736865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.736865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.136865 (E_RNA) where: Base-Base interactions energy: -532.748 where: short stacking energy: -229.636 Base-Backbone interact. energy: -0.232 local terms energy: -254.156542 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -372.320737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.320737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.520737 (E_RNA) where: Base-Base interactions energy: -182.798 where: short stacking energy: -88.791 Base-Backbone interact. energy: 0.637 local terms energy: -188.360241 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -67.245 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: 2.849 Dist. restrs. and SS energy: -1.800 (S_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: 30 Temperature: 0.900000 Total energy: -1272.157743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.157743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.957743 (E_RNA) where: Base-Base interactions energy: -727.533 where: short stacking energy: -333.500 Base-Backbone interact. energy: -1.073 local terms energy: -365.352179 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -67.680 flat angles C4'-P-C4' energy: -81.990 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -94.674 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1237.660753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.660753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.660753 (E_RNA) where: Base-Base interactions energy: -717.244 where: short stacking energy: -313.748 Base-Backbone interact. energy: -2.575 local terms energy: -337.841901 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -76.326 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -87.361 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1166.253958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.653958 (E_RNA) where: Base-Base interactions energy: -722.782 where: short stacking energy: -286.901 Base-Backbone interact. energy: 1.518 local terms energy: -333.389853 where: bonds (distance) C4'-P energy: -68.624 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -80.772 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1190.223201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.223201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.823201 (E_RNA) where: Base-Base interactions energy: -695.563 where: short stacking energy: -309.459 Base-Backbone interact. energy: -0.271 local terms energy: -335.989006 where: bonds (distance) C4'-P energy: -69.177 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -86.968 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1011.733407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.733407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.333407 (E_RNA) where: Base-Base interactions energy: -574.026 where: short stacking energy: -231.541 Base-Backbone interact. energy: -0.139 local terms energy: -261.168611 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -69.213 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: -176.400 (S_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: 30 Temperature: 1.150000 Total energy: -981.287835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.287835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.087835 (E_RNA) where: Base-Base interactions energy: -541.241 where: short stacking energy: -229.520 Base-Backbone interact. energy: -0.854 local terms energy: -260.992102 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -972.483597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.483597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.283597 (E_RNA) where: Base-Base interactions energy: -525.648 where: short stacking energy: -218.295 Base-Backbone interact. energy: 0.423 local terms energy: -269.058439 where: bonds (distance) C4'-P energy: -59.088 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -850.571501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.571501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.371501 (E_RNA) where: Base-Base interactions energy: -464.975 where: short stacking energy: -197.470 Base-Backbone interact. energy: -1.479 local terms energy: -250.917650 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -68.794 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -771.136678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.136678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.536678 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -190.636 Base-Backbone interact. energy: 3.881 local terms energy: -252.714738 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -351.232278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.232278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.232278 (E_RNA) where: Base-Base interactions energy: -156.188 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.015 local terms energy: -195.029638 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1282.815124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.815124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.415124 (E_RNA) where: Base-Base interactions energy: -736.927 where: short stacking energy: -324.463 Base-Backbone interact. energy: -2.042 local terms energy: -367.446265 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -76.343 flat angles C4'-P-C4' energy: -76.410 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -97.368 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1255.479130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.479130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.879130 (E_RNA) where: Base-Base interactions energy: -728.181 where: short stacking energy: -344.675 Base-Backbone interact. energy: -0.313 local terms energy: -352.385100 where: bonds (distance) C4'-P energy: -63.405 bonds (distance) P-C4' energy: -64.554 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -96.455 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1168.815194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.815194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.215194 (E_RNA) where: Base-Base interactions energy: -725.595 where: short stacking energy: -301.633 Base-Backbone interact. energy: -0.502 local terms energy: -331.118248 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1168.489073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.489073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.689073 (E_RNA) where: Base-Base interactions energy: -710.922 where: short stacking energy: -308.894 Base-Backbone interact. energy: 2.867 local terms energy: -305.633812 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1023.846824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.846824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.446824 (E_RNA) where: Base-Base interactions energy: -548.244 where: short stacking energy: -233.521 Base-Backbone interact. energy: 0.036 local terms energy: -299.238596 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -987.828450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.828450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.828450 (E_RNA) where: Base-Base interactions energy: -531.398 where: short stacking energy: -221.097 Base-Backbone interact. energy: -0.118 local terms energy: -276.312726 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -970.675056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.675056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.475056 (E_RNA) where: Base-Base interactions energy: -526.815 where: short stacking energy: -215.320 Base-Backbone interact. energy: 5.027 local terms energy: -270.686686 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -873.989519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.989519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.989519 (E_RNA) where: Base-Base interactions energy: -501.079 where: short stacking energy: -219.855 Base-Backbone interact. energy: 0.470 local terms energy: -238.380980 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -691.679508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.679508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.079508 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.091 local terms energy: -242.922468 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -384.723688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.723688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.323688 (E_RNA) where: Base-Base interactions energy: -173.131 where: short stacking energy: -88.832 Base-Backbone interact. energy: -1.727 local terms energy: -186.464997 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1273.826169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.826169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.626169 (E_RNA) where: Base-Base interactions energy: -734.649 where: short stacking energy: -343.557 Base-Backbone interact. energy: -1.476 local terms energy: -359.501179 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -71.343 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -99.982 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1235.735554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.735554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.335554 (E_RNA) where: Base-Base interactions energy: -715.589 where: short stacking energy: -318.585 Base-Backbone interact. energy: -1.142 local terms energy: -342.604199 where: bonds (distance) C4'-P energy: -64.083 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -81.178 flat angles P-C4'-P energy: -48.657 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1218.373177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.373177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.773177 (E_RNA) where: Base-Base interactions energy: -718.960 where: short stacking energy: -318.020 Base-Backbone interact. energy: -1.695 local terms energy: -341.117733 where: bonds (distance) C4'-P energy: -64.068 bonds (distance) P-C4' energy: -65.075 flat angles C4'-P-C4' energy: -75.942 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1145.455076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.455076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.255076 (E_RNA) where: Base-Base interactions energy: -704.040 where: short stacking energy: -286.611 Base-Backbone interact. energy: -0.132 local terms energy: -326.083535 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -68.538 flat angles P-C4'-P energy: -52.803 tors. eta vs tors. theta energy: -81.767 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1049.690988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.690988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.890988 (E_RNA) where: Base-Base interactions energy: -593.174 where: short stacking energy: -266.585 Base-Backbone interact. energy: 8.094 local terms energy: -291.811120 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -988.435370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.435370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.835370 (E_RNA) where: Base-Base interactions energy: -542.976 where: short stacking energy: -235.207 Base-Backbone interact. energy: 1.600 local terms energy: -272.459434 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -965.593328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.593328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.393328 (E_RNA) where: Base-Base interactions energy: -538.024 where: short stacking energy: -220.738 Base-Backbone interact. energy: 0.004 local terms energy: -249.373008 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -845.007202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.007202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.607202 (E_RNA) where: Base-Base interactions energy: -457.013 where: short stacking energy: -187.717 Base-Backbone interact. energy: -1.434 local terms energy: -255.160378 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -782.347783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.347783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.947783 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -159.090 Base-Backbone interact. energy: 3.333 local terms energy: -241.103788 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -470.020115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.020115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.820115 (E_RNA) where: Base-Base interactions energy: -227.664 where: short stacking energy: -110.284 Base-Backbone interact. energy: 0.542 local terms energy: -199.698033 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -71.729 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1287.015785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.015785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.015785 (E_RNA) where: Base-Base interactions energy: -745.069 where: short stacking energy: -348.029 Base-Backbone interact. energy: -0.071 local terms energy: -361.875690 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -99.506 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1263.049140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.049140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.849140 (E_RNA) where: Base-Base interactions energy: -770.391 where: short stacking energy: -319.273 Base-Backbone interact. energy: -0.841 local terms energy: -331.616998 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -91.037 Dist. restrs. and SS energy: -160.200 (S_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: 33 Temperature: 1.000000 Total energy: -1204.092287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.092287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.692287 (E_RNA) where: Base-Base interactions energy: -700.876 where: short stacking energy: -302.230 Base-Backbone interact. energy: 1.595 local terms energy: -328.411528 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -62.706 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -81.999 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1169.023783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.023783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.823783 (E_RNA) where: Base-Base interactions energy: -723.057 where: short stacking energy: -296.841 Base-Backbone interact. energy: -1.068 local terms energy: -329.698020 where: bonds (distance) C4'-P energy: -67.231 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -79.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1045.864870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.864870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.064870 (E_RNA) where: Base-Base interactions energy: -583.798 where: short stacking energy: -240.863 Base-Backbone interact. energy: -0.723 local terms energy: -288.544342 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -76.009 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: -172.800 (S_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: 33 Temperature: 1.150000 Total energy: -984.548414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.548414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.948414 (E_RNA) where: Base-Base interactions energy: -537.702 where: short stacking energy: -219.315 Base-Backbone interact. energy: -1.207 local terms energy: -271.038693 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -66.769 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -976.598076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.598076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.198076 (E_RNA) where: Base-Base interactions energy: -534.612 where: short stacking energy: -229.654 Base-Backbone interact. energy: -0.450 local terms energy: -265.136311 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: -176.400 (S_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: 33 Temperature: 1.250000 Total energy: -873.485337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.485337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.885337 (E_RNA) where: Base-Base interactions energy: -481.558 where: short stacking energy: -208.681 Base-Backbone interact. energy: 0.518 local terms energy: -244.844707 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -777.874831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.874831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.074831 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -173.801 Base-Backbone interact. energy: 2.938 local terms energy: -223.942003 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -541.973478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.973478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773478 (E_RNA) where: Base-Base interactions energy: -273.288 where: short stacking energy: -123.001 Base-Backbone interact. energy: 1.352 local terms energy: -208.837171 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1258.859657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.859657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.659657 (E_RNA) where: Base-Base interactions energy: -721.707 where: short stacking energy: -328.182 Base-Backbone interact. energy: 0.783 local terms energy: -359.735066 where: bonds (distance) C4'-P energy: -75.728 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -96.427 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1247.789540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.789540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.389540 (E_RNA) where: Base-Base interactions energy: -753.433 where: short stacking energy: -326.362 Base-Backbone interact. energy: 0.454 local terms energy: -336.410438 where: bonds (distance) C4'-P energy: -65.499 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -94.748 Dist. restrs. and SS energy: -158.400 (S_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: 34 Temperature: 1.000000 Total energy: -1198.735875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.735875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.135875 (E_RNA) where: Base-Base interactions energy: -679.872 where: short stacking energy: -312.287 Base-Backbone interact. energy: -1.682 local terms energy: -342.582276 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -56.264 tors. eta vs tors. theta energy: -89.263 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1168.468262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.468262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.468262 (E_RNA) where: Base-Base interactions energy: -742.171 where: short stacking energy: -293.775 Base-Backbone interact. energy: -0.867 local terms energy: -308.429584 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -78.690 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1032.137139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.137139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.937139 (E_RNA) where: Base-Base interactions energy: -574.138 where: short stacking energy: -243.793 Base-Backbone interact. energy: 1.416 local terms energy: -281.214440 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -68.496 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -991.515722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.515722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.915722 (E_RNA) where: Base-Base interactions energy: -550.825 where: short stacking energy: -242.712 Base-Backbone interact. energy: 0.341 local terms energy: -266.432182 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -66.019 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -964.861581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.861581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.461581 (E_RNA) where: Base-Base interactions energy: -517.870 where: short stacking energy: -229.401 Base-Backbone interact. energy: -0.909 local terms energy: -269.683011 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: -176.400 (S_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: 34 Temperature: 1.250000 Total energy: -878.735203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.735203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.535203 (E_RNA) where: Base-Base interactions energy: -479.024 where: short stacking energy: -210.954 Base-Backbone interact. energy: 1.180 local terms energy: -240.691029 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -836.044759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.044759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.644759 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -197.636 Base-Backbone interact. energy: -0.755 local terms energy: -241.369764 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -591.935120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.935120 (E_RNA) where: Base-Base interactions energy: -322.390 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.075 local terms energy: -206.470544 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1272.678426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.678426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.678426 (E_RNA) where: Base-Base interactions energy: -725.024 where: short stacking energy: -328.891 Base-Backbone interact. energy: -2.471 local terms energy: -365.182563 where: bonds (distance) C4'-P energy: -72.192 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -75.089 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -102.418 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1255.338240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.338240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.338240 (E_RNA) where: Base-Base interactions energy: -741.153 where: short stacking energy: -330.128 Base-Backbone interact. energy: -1.099 local terms energy: -360.086080 where: bonds (distance) C4'-P energy: -67.001 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -94.984 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1229.083580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.083580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.683580 (E_RNA) where: Base-Base interactions energy: -693.078 where: short stacking energy: -320.490 Base-Backbone interact. energy: -1.206 local terms energy: -358.399680 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -69.773 flat angles C4'-P-C4' energy: -76.947 flat angles P-C4'-P energy: -57.240 tors. eta vs tors. theta energy: -93.105 Dist. restrs. and SS energy: -176.400 (S_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: 35 Temperature: 1.050000 Total energy: -1190.471761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.471761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.271761 (E_RNA) where: Base-Base interactions energy: -760.991 where: short stacking energy: -317.949 Base-Backbone interact. energy: -0.007 local terms energy: -314.273697 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -82.755 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1072.396014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.396014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.596014 (E_RNA) where: Base-Base interactions energy: -607.191 where: short stacking energy: -260.191 Base-Backbone interact. energy: -0.161 local terms energy: -292.244658 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -59.401 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -988.903610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.903610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.903610 (E_RNA) where: Base-Base interactions energy: -528.821 where: short stacking energy: -235.330 Base-Backbone interact. energy: 3.008 local terms energy: -292.091345 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -990.272539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.272539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.272539 (E_RNA) where: Base-Base interactions energy: -553.567 where: short stacking energy: -237.574 Base-Backbone interact. energy: 2.170 local terms energy: -258.875579 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -874.159098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.159098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.359098 (E_RNA) where: Base-Base interactions energy: -486.193 where: short stacking energy: -209.733 Base-Backbone interact. energy: 0.275 local terms energy: -224.440711 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: -163.800 (S_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: 35 Temperature: 1.300000 Total energy: -890.212228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.212228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.612228 (E_RNA) where: Base-Base interactions energy: -473.119 where: short stacking energy: -211.497 Base-Backbone interact. energy: 0.361 local terms energy: -251.854070 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -580.683149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.683149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.483149 (E_RNA) where: Base-Base interactions energy: -316.023 where: short stacking energy: -125.514 Base-Backbone interact. energy: 2.884 local terms energy: -188.343990 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1302.433844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.433844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.233844 (E_RNA) where: Base-Base interactions energy: -768.055 where: short stacking energy: -339.607 Base-Backbone interact. energy: 0.874 local terms energy: -375.053323 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -66.865 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -105.445 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1241.285079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.285079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.085079 (E_RNA) where: Base-Base interactions energy: -724.961 where: short stacking energy: -334.088 Base-Backbone interact. energy: -1.677 local terms energy: -336.446635 where: bonds (distance) C4'-P energy: -59.232 bonds (distance) P-C4' energy: -68.417 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -84.563 Dist. restrs. and SS energy: -178.200 (S_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: -1217.459423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.459423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.059423 (E_RNA) where: Base-Base interactions energy: -680.177 where: short stacking energy: -314.457 Base-Backbone interact. energy: -0.838 local terms energy: -360.045284 where: bonds (distance) C4'-P energy: -64.461 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -81.584 flat angles P-C4'-P energy: -51.162 tors. eta vs tors. theta energy: -91.058 Dist. restrs. and SS energy: -176.400 (S_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: 36 Temperature: 1.050000 Total energy: -1205.678138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.678138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.478138 (E_RNA) where: Base-Base interactions energy: -760.426 where: short stacking energy: -305.919 Base-Backbone interact. energy: -0.687 local terms energy: -329.364614 where: bonds (distance) C4'-P energy: -65.473 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1043.900202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.900202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.900202 (E_RNA) where: Base-Base interactions energy: -588.073 where: short stacking energy: -252.047 Base-Backbone interact. energy: 3.564 local terms energy: -279.390594 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -997.624816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.624816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.624816 (E_RNA) where: Base-Base interactions energy: -552.676 where: short stacking energy: -246.549 Base-Backbone interact. energy: -2.036 local terms energy: -262.912689 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -983.559075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.559075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.559075 (E_RNA) where: Base-Base interactions energy: -574.494 where: short stacking energy: -208.434 Base-Backbone interact. energy: -0.019 local terms energy: -229.046886 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -888.855632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.855632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.855632 (E_RNA) where: Base-Base interactions energy: -477.012 where: short stacking energy: -187.920 Base-Backbone interact. energy: 1.264 local terms energy: -242.108085 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: -171.000 (S_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: 36 Temperature: 1.300000 Total energy: -895.905774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.905774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.905774 (E_RNA) where: Base-Base interactions energy: -504.242 where: short stacking energy: -204.227 Base-Backbone interact. energy: 1.847 local terms energy: -231.510810 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -648.592141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.592141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392141 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -155.870 Base-Backbone interact. energy: -1.215 local terms energy: -204.356179 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1321.818512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.818512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.018512 (E_RNA) where: Base-Base interactions energy: -775.152 where: short stacking energy: -339.775 Base-Backbone interact. energy: -1.207 local terms energy: -372.659295 where: bonds (distance) C4'-P energy: -74.190 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -79.649 flat angles P-C4'-P energy: -57.294 tors. eta vs tors. theta energy: -98.166 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1233.960826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.960826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.760826 (E_RNA) where: Base-Base interactions energy: -725.946 where: short stacking energy: -314.272 Base-Backbone interact. energy: -2.813 local terms energy: -327.001830 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -53.353 tors. eta vs tors. theta energy: -81.159 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1195.263269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.263269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.863269 (E_RNA) where: Base-Base interactions energy: -672.196 where: short stacking energy: -302.415 Base-Backbone interact. energy: -0.561 local terms energy: -346.106652 where: bonds (distance) C4'-P energy: -70.492 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -74.626 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1192.899381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.099381 (E_RNA) where: Base-Base interactions energy: -750.837 where: short stacking energy: -306.073 Base-Backbone interact. energy: -0.730 local terms energy: -331.531909 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -70.222 flat angles C4'-P-C4' energy: -71.229 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -81.712 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1074.265041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.265041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.665041 (E_RNA) where: Base-Base interactions energy: -604.744 where: short stacking energy: -260.267 Base-Backbone interact. energy: -1.177 local terms energy: -293.744813 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -70.428 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1029.034390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.034390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.434390 (E_RNA) where: Base-Base interactions energy: -578.701 where: short stacking energy: -242.839 Base-Backbone interact. energy: -0.374 local terms energy: -275.359497 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -72.641 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -982.383442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.383442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.983442 (E_RNA) where: Base-Base interactions energy: -541.620 where: short stacking energy: -237.758 Base-Backbone interact. energy: -0.363 local terms energy: -264.000450 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -70.662 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: -176.400 (S_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: 37 Temperature: 1.250000 Total energy: -954.001651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.001651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.601651 (E_RNA) where: Base-Base interactions energy: -533.225 where: short stacking energy: -240.433 Base-Backbone interact. energy: -0.320 local terms energy: -253.056473 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -915.549495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.549495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.549495 (E_RNA) where: Base-Base interactions energy: -500.302 where: short stacking energy: -198.849 Base-Backbone interact. energy: -1.203 local terms energy: -234.044745 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -675.718533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.718533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318533 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -147.038 Base-Backbone interact. energy: 0.707 local terms energy: -212.718726 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1353.679345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.679345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.279345 (E_RNA) where: Base-Base interactions energy: -808.002 where: short stacking energy: -353.936 Base-Backbone interact. energy: -0.204 local terms energy: -369.074063 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -54.727 tors. eta vs tors. theta energy: -101.677 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1215.064369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.064369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.864369 (E_RNA) where: Base-Base interactions energy: -701.356 where: short stacking energy: -313.119 Base-Backbone interact. energy: -3.889 local terms energy: -331.618931 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -69.697 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1224.727402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.727402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.527402 (E_RNA) where: Base-Base interactions energy: -762.296 where: short stacking energy: -321.565 Base-Backbone interact. energy: -1.329 local terms energy: -345.902884 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -90.532 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1162.059758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.059758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.859758 (E_RNA) where: Base-Base interactions energy: -661.871 where: short stacking energy: -291.068 Base-Backbone interact. energy: 0.654 local terms energy: -322.642805 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -87.227 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1068.048768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.048768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.848768 (E_RNA) where: Base-Base interactions energy: -598.714 where: short stacking energy: -258.257 Base-Backbone interact. energy: -0.028 local terms energy: -291.107028 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1000.872058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.872058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.672058 (E_RNA) where: Base-Base interactions energy: -550.035 where: short stacking energy: -236.621 Base-Backbone interact. energy: -0.807 local terms energy: -271.830503 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -967.313734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.313734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.113734 (E_RNA) where: Base-Base interactions energy: -517.956 where: short stacking energy: -222.269 Base-Backbone interact. energy: -1.195 local terms energy: -269.963613 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -988.484665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.484665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.684665 (E_RNA) where: Base-Base interactions energy: -527.370 where: short stacking energy: -234.064 Base-Backbone interact. energy: -1.444 local terms energy: -286.870384 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -70.164 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -927.324614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.324614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.724614 (E_RNA) where: Base-Base interactions energy: -512.033 where: short stacking energy: -214.648 Base-Backbone interact. energy: 1.477 local terms energy: -242.168422 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -757.699997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.699997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.699997 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -184.949 Base-Backbone interact. energy: 0.621 local terms energy: -204.027781 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1330.799639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.799639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.399639 (E_RNA) where: Base-Base interactions energy: -797.076 where: short stacking energy: -342.243 Base-Backbone interact. energy: -0.569 local terms energy: -356.754604 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -99.924 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1231.848779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.848779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.448779 (E_RNA) where: Base-Base interactions energy: -774.093 where: short stacking energy: -321.135 Base-Backbone interact. energy: 0.128 local terms energy: -344.483797 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -70.134 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: -113.400 (S_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: 39 Temperature: 1.000000 Total energy: -1215.099094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.099094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.899094 (E_RNA) where: Base-Base interactions energy: -715.472 where: short stacking energy: -310.554 Base-Backbone interact. energy: -0.448 local terms energy: -320.979221 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -70.434 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -87.244 Dist. restrs. and SS energy: -178.200 (S_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: 39 Temperature: 1.050000 Total energy: -1160.028120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.028120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.028120 (E_RNA) where: Base-Base interactions energy: -662.735 where: short stacking energy: -296.143 Base-Backbone interact. energy: -2.616 local terms energy: -314.676521 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1044.547761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.547761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.947761 (E_RNA) where: Base-Base interactions energy: -573.054 where: short stacking energy: -257.831 Base-Backbone interact. energy: 2.185 local terms energy: -299.079132 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: -174.600 (S_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: 39 Temperature: 1.150000 Total energy: -1033.938021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.938021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.538021 (E_RNA) where: Base-Base interactions energy: -585.300 where: short stacking energy: -244.702 Base-Backbone interact. energy: 0.527 local terms energy: -272.764685 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -961.015209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.015209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.815209 (E_RNA) where: Base-Base interactions energy: -546.529 where: short stacking energy: -232.373 Base-Backbone interact. energy: 6.018 local terms energy: -242.304416 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1012.291912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.291912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.891912 (E_RNA) where: Base-Base interactions energy: -551.819 where: short stacking energy: -245.825 Base-Backbone interact. energy: -1.220 local terms energy: -282.853538 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -933.660392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.660392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.460392 (E_RNA) where: Base-Base interactions energy: -530.319 where: short stacking energy: -213.483 Base-Backbone interact. energy: -2.108 local terms energy: -223.033649 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -738.464573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.464573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.464573 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -170.363 Base-Backbone interact. energy: 3.118 local terms energy: -212.636206 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -60.040 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1338.261546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.261546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.661546 (E_RNA) where: Base-Base interactions energy: -800.952 where: short stacking energy: -346.100 Base-Backbone interact. energy: -2.071 local terms energy: -360.639054 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -72.083 flat angles C4'-P-C4' energy: -73.155 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -99.246 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1245.682453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.682453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.282453 (E_RNA) where: Base-Base interactions energy: -797.439 where: short stacking energy: -324.361 Base-Backbone interact. energy: -0.224 local terms energy: -334.619094 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -89.519 Dist. restrs. and SS energy: -113.400 (S_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: 40 Temperature: 1.000000 Total energy: -1212.608605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.608605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.208605 (E_RNA) where: Base-Base interactions energy: -694.018 where: short stacking energy: -301.353 Base-Backbone interact. energy: -1.539 local terms energy: -340.651367 where: bonds (distance) C4'-P energy: -63.288 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -73.703 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -81.790 Dist. restrs. and SS energy: -176.400 (S_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: 40 Temperature: 1.050000 Total energy: -1174.072460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.072460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.072460 (E_RNA) where: Base-Base interactions energy: -662.098 where: short stacking energy: -299.547 Base-Backbone interact. energy: -1.020 local terms energy: -330.954351 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -83.007 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1052.697734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.697734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.497734 (E_RNA) where: Base-Base interactions energy: -600.304 where: short stacking energy: -259.404 Base-Backbone interact. energy: 1.795 local terms energy: -275.989101 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1043.284366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.284366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.684366 (E_RNA) where: Base-Base interactions energy: -587.712 where: short stacking energy: -260.643 Base-Backbone interact. energy: 0.428 local terms energy: -281.400783 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: -174.600 (S_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: -1051.895535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.895535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.295535 (E_RNA) where: Base-Base interactions energy: -587.884 where: short stacking energy: -264.978 Base-Backbone interact. energy: -1.060 local terms energy: -288.351428 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -57.812 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -951.557993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.557993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.957993 (E_RNA) where: Base-Base interactions energy: -536.557 where: short stacking energy: -225.237 Base-Backbone interact. energy: -1.680 local terms energy: -238.721218 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -949.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.933115 (E_RNA) where: Base-Base interactions energy: -542.603 where: short stacking energy: -226.890 Base-Backbone interact. energy: 0.898 local terms energy: -235.227983 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -708.195653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.195653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795653 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -150.014 Base-Backbone interact. energy: 1.010 local terms energy: -211.223263 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1342.335845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.335845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.135845 (E_RNA) where: Base-Base interactions energy: -804.277 where: short stacking energy: -351.294 Base-Backbone interact. energy: -2.539 local terms energy: -357.319731 where: bonds (distance) C4'-P energy: -61.989 bonds (distance) P-C4' energy: -72.015 flat angles C4'-P-C4' energy: -74.177 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -96.310 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1239.656128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.656128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.856128 (E_RNA) where: Base-Base interactions energy: -776.844 where: short stacking energy: -330.688 Base-Backbone interact. energy: -1.497 local terms energy: -342.514559 where: bonds (distance) C4'-P energy: -71.119 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -54.219 tors. eta vs tors. theta energy: -92.776 Dist. restrs. and SS energy: -118.800 (S_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: 41 Temperature: 1.000000 Total energy: -1213.338892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.338892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.338892 (E_RNA) where: Base-Base interactions energy: -700.529 where: short stacking energy: -329.468 Base-Backbone interact. energy: -1.774 local terms energy: -340.035708 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -82.736 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -91.744 Dist. restrs. and SS energy: -171.000 (S_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: 41 Temperature: 1.050000 Total energy: -1168.948402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.948402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.948402 (E_RNA) where: Base-Base interactions energy: -642.913 where: short stacking energy: -286.429 Base-Backbone interact. energy: 0.230 local terms energy: -346.265239 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -61.899 tors. eta vs tors. theta energy: -89.009 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1052.111961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.111961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.511961 (E_RNA) where: Base-Base interactions energy: -608.587 where: short stacking energy: -255.380 Base-Backbone interact. energy: -1.987 local terms energy: -266.938048 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: -174.600 (S_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: 41 Temperature: 1.150000 Total energy: -1032.508541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.508541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.308541 (E_RNA) where: Base-Base interactions energy: -566.487 where: short stacking energy: -252.611 Base-Backbone interact. energy: -0.016 local terms energy: -287.806181 where: bonds (distance) C4'-P energy: -65.132 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -997.286460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.286460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.486460 (E_RNA) where: Base-Base interactions energy: -534.373 where: short stacking energy: -219.324 Base-Backbone interact. energy: -0.687 local terms energy: -289.426696 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -935.468845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.468845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.268845 (E_RNA) where: Base-Base interactions energy: -504.989 where: short stacking energy: -225.793 Base-Backbone interact. energy: 1.528 local terms energy: -262.808080 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -924.423918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.423918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.823918 (E_RNA) where: Base-Base interactions energy: -504.719 where: short stacking energy: -219.830 Base-Backbone interact. energy: -0.503 local terms energy: -244.601974 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -843.656982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.656982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.256982 (E_RNA) where: Base-Base interactions energy: -448.546 where: short stacking energy: -172.778 Base-Backbone interact. energy: -2.146 local terms energy: -225.565507 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1354.415953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.415953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.415953 (E_RNA) where: Base-Base interactions energy: -812.679 where: short stacking energy: -368.693 Base-Backbone interact. energy: -1.113 local terms energy: -360.623854 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -78.791 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -104.323 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1257.424635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.424635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.424635 (E_RNA) where: Base-Base interactions energy: -773.413 where: short stacking energy: -346.168 Base-Backbone interact. energy: -0.285 local terms energy: -366.726412 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -73.230 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -54.121 tors. eta vs tors. theta energy: -94.419 Dist. restrs. and SS energy: -117.000 (S_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: 42 Temperature: 1.000000 Total energy: -1239.468110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.468110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.268110 (E_RNA) where: Base-Base interactions energy: -716.625 where: short stacking energy: -308.276 Base-Backbone interact. energy: -2.018 local terms energy: -342.625155 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -70.949 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -92.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1179.137291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.137291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.337291 (E_RNA) where: Base-Base interactions energy: -678.597 where: short stacking energy: -300.331 Base-Backbone interact. energy: -0.182 local terms energy: -327.557957 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -90.544 Dist. restrs. and SS energy: -172.800 (S_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: 42 Temperature: 1.100000 Total energy: -1066.140180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.140180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.540180 (E_RNA) where: Base-Base interactions energy: -588.528 where: short stacking energy: -269.580 Base-Backbone interact. energy: -0.955 local terms energy: -302.057412 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -68.327 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: -174.600 (S_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: 42 Temperature: 1.150000 Total energy: -1038.198452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.198452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.798452 (E_RNA) where: Base-Base interactions energy: -576.112 where: short stacking energy: -265.435 Base-Backbone interact. energy: 0.818 local terms energy: -286.504013 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -978.160665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.160665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.760665 (E_RNA) where: Base-Base interactions energy: -534.268 where: short stacking energy: -228.008 Base-Backbone interact. energy: -2.498 local terms energy: -264.995465 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: -176.400 (S_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: -982.336422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.336422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.936422 (E_RNA) where: Base-Base interactions energy: -537.992 where: short stacking energy: -231.965 Base-Backbone interact. energy: 1.902 local terms energy: -269.847095 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -930.015970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.015970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.015970 (E_RNA) where: Base-Base interactions energy: -514.389 where: short stacking energy: -224.084 Base-Backbone interact. energy: 1.671 local terms energy: -255.297911 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -929.772406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.772406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.372406 (E_RNA) where: Base-Base interactions energy: -493.572 where: short stacking energy: -212.577 Base-Backbone interact. energy: -0.466 local terms energy: -259.333826 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1345.386988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.386988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.386988 (E_RNA) where: Base-Base interactions energy: -796.227 where: short stacking energy: -340.404 Base-Backbone interact. energy: -1.449 local terms energy: -367.711405 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -74.008 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -103.045 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1276.559986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.559986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.359986 (E_RNA) where: Base-Base interactions energy: -740.479 where: short stacking energy: -339.085 Base-Backbone interact. energy: -1.887 local terms energy: -355.993583 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -73.761 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1211.293207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.293207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.293207 (E_RNA) where: Base-Base interactions energy: -758.569 where: short stacking energy: -317.736 Base-Backbone interact. energy: -1.156 local terms energy: -334.568921 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -89.746 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1185.103591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.103591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.903591 (E_RNA) where: Base-Base interactions energy: -668.130 where: short stacking energy: -313.485 Base-Backbone interact. energy: -0.927 local terms energy: -337.846281 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -66.207 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -92.350 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1081.250062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.250062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.650062 (E_RNA) where: Base-Base interactions energy: -590.758 where: short stacking energy: -268.016 Base-Backbone interact. energy: -0.421 local terms energy: -315.470637 where: bonds (distance) C4'-P energy: -66.585 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1035.325435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.325435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.925435 (E_RNA) where: Base-Base interactions energy: -571.638 where: short stacking energy: -233.152 Base-Backbone interact. energy: -1.926 local terms energy: -285.361912 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -969.403609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.403609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.803609 (E_RNA) where: Base-Base interactions energy: -524.140 where: short stacking energy: -228.205 Base-Backbone interact. energy: -1.544 local terms energy: -269.119679 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -971.309201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.309201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.709201 (E_RNA) where: Base-Base interactions energy: -533.790 where: short stacking energy: -220.695 Base-Backbone interact. energy: 0.746 local terms energy: -263.665318 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -929.369381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.369381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.369381 (E_RNA) where: Base-Base interactions energy: -504.732 where: short stacking energy: -216.079 Base-Backbone interact. energy: -1.065 local terms energy: -261.572674 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -900.467430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.467430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.067430 (E_RNA) where: Base-Base interactions energy: -492.168 where: short stacking energy: -200.878 Base-Backbone interact. energy: -1.075 local terms energy: -230.824543 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1332.705720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.705720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.705720 (E_RNA) where: Base-Base interactions energy: -808.554 where: short stacking energy: -344.987 Base-Backbone interact. energy: -0.275 local terms energy: -343.877147 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -75.232 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -97.390 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1267.484892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.484892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.484892 (E_RNA) where: Base-Base interactions energy: -742.694 where: short stacking energy: -324.251 Base-Backbone interact. energy: -1.908 local terms energy: -342.883081 where: bonds (distance) C4'-P energy: -68.582 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -69.852 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -88.743 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1216.988554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.988554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.988554 (E_RNA) where: Base-Base interactions energy: -762.125 where: short stacking energy: -319.732 Base-Backbone interact. energy: 0.600 local terms energy: -338.463649 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -77.429 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -87.441 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1174.771586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.771586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.771586 (E_RNA) where: Base-Base interactions energy: -670.802 where: short stacking energy: -306.705 Base-Backbone interact. energy: 0.193 local terms energy: -324.162950 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -68.660 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -89.229 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1063.553674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.553674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.353674 (E_RNA) where: Base-Base interactions energy: -598.326 where: short stacking energy: -246.872 Base-Backbone interact. energy: 2.492 local terms energy: -289.519569 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1068.255651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.255651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.255651 (E_RNA) where: Base-Base interactions energy: -590.006 where: short stacking energy: -266.622 Base-Backbone interact. energy: 0.428 local terms energy: -298.678273 where: bonds (distance) C4'-P energy: -61.111 bonds (distance) P-C4' energy: -61.863 flat angles C4'-P-C4' energy: -77.725 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1018.921294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.921294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.721294 (E_RNA) where: Base-Base interactions energy: -570.540 where: short stacking energy: -231.939 Base-Backbone interact. energy: -1.013 local terms energy: -269.168214 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -941.471058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.471058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.671058 (E_RNA) where: Base-Base interactions energy: -507.970 where: short stacking energy: -212.971 Base-Backbone interact. energy: 1.340 local terms energy: -262.041000 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -74.385 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -947.197067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.197067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.597067 (E_RNA) where: Base-Base interactions energy: -515.465 where: short stacking energy: -203.054 Base-Backbone interact. energy: 3.095 local terms energy: -260.226728 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -932.335159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.335159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.735159 (E_RNA) where: Base-Base interactions energy: -515.340 where: short stacking energy: -219.543 Base-Backbone interact. energy: 1.588 local terms energy: -243.983010 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1348.182216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.182216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.182216 (E_RNA) where: Base-Base interactions energy: -805.212 where: short stacking energy: -340.201 Base-Backbone interact. energy: 1.928 local terms energy: -364.897932 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -96.923 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1286.638726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.638726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.638726 (E_RNA) where: Base-Base interactions energy: -744.793 where: short stacking energy: -319.097 Base-Backbone interact. energy: -1.539 local terms energy: -360.306737 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -73.883 flat angles P-C4'-P energy: -60.524 tors. eta vs tors. theta energy: -92.376 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1233.526525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.526525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.326525 (E_RNA) where: Base-Base interactions energy: -790.910 where: short stacking energy: -320.369 Base-Backbone interact. energy: 0.829 local terms energy: -328.244995 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -84.017 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1173.260894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.260894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.060894 (E_RNA) where: Base-Base interactions energy: -686.701 where: short stacking energy: -307.860 Base-Backbone interact. energy: 1.898 local terms energy: -310.258267 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -84.673 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1078.761640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.761640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.161640 (E_RNA) where: Base-Base interactions energy: -627.409 where: short stacking energy: -263.412 Base-Backbone interact. energy: -0.063 local terms energy: -276.689435 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: -174.600 (S_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: 45 Temperature: 1.150000 Total energy: -1043.305116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.305116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.105116 (E_RNA) where: Base-Base interactions energy: -594.823 where: short stacking energy: -267.978 Base-Backbone interact. energy: -0.982 local terms energy: -269.300299 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -998.497735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.497735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.097735 (E_RNA) where: Base-Base interactions energy: -546.277 where: short stacking energy: -236.960 Base-Backbone interact. energy: -1.837 local terms energy: -273.983923 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: -176.400 (S_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: 45 Temperature: 1.250000 Total energy: -976.401548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.401548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.601548 (E_RNA) where: Base-Base interactions energy: -544.828 where: short stacking energy: -254.462 Base-Backbone interact. energy: 5.223 local terms energy: -263.997074 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -921.142916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.142916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.542916 (E_RNA) where: Base-Base interactions energy: -496.929 where: short stacking energy: -204.266 Base-Backbone interact. energy: -1.492 local terms energy: -248.122311 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -961.844134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.844134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.844134 (E_RNA) where: Base-Base interactions energy: -521.545 where: short stacking energy: -223.447 Base-Backbone interact. energy: 7.160 local terms energy: -276.459139 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1329.044873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.044873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.844873 (E_RNA) where: Base-Base interactions energy: -795.219 where: short stacking energy: -349.339 Base-Backbone interact. energy: -0.206 local terms energy: -355.419728 where: bonds (distance) C4'-P energy: -60.917 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -77.171 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -103.135 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1297.880119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.880119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.280119 (E_RNA) where: Base-Base interactions energy: -761.285 where: short stacking energy: -338.478 Base-Backbone interact. energy: -0.440 local terms energy: -361.555661 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -76.719 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -98.694 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1249.710703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.710703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.710703 (E_RNA) where: Base-Base interactions energy: -787.134 where: short stacking energy: -314.005 Base-Backbone interact. energy: -1.054 local terms energy: -344.523077 where: bonds (distance) C4'-P energy: -67.826 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -54.737 tors. eta vs tors. theta energy: -90.110 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1180.130128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.130128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.530128 (E_RNA) where: Base-Base interactions energy: -669.993 where: short stacking energy: -298.891 Base-Backbone interact. energy: -0.696 local terms energy: -334.841468 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -86.239 Dist. restrs. and SS energy: -174.600 (S_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: 46 Temperature: 1.100000 Total energy: -1065.705924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.705924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.705924 (E_RNA) where: Base-Base interactions energy: -589.859 where: short stacking energy: -271.391 Base-Backbone interact. energy: -0.919 local terms energy: -294.928472 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -77.062 Dist. restrs. and SS energy: -180.000 (S_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: -1105.315667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.315667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.915667 (E_RNA) where: Base-Base interactions energy: -629.646 where: short stacking energy: -260.149 Base-Backbone interact. energy: 0.047 local terms energy: -299.317431 where: bonds (distance) C4'-P energy: -61.716 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -972.736717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.736717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.736717 (E_RNA) where: Base-Base interactions energy: -536.456 where: short stacking energy: -229.579 Base-Backbone interact. energy: -0.084 local terms energy: -265.196803 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: -171.000 (S_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: 46 Temperature: 1.250000 Total energy: -984.057799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.057799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.057799 (E_RNA) where: Base-Base interactions energy: -534.996 where: short stacking energy: -228.147 Base-Backbone interact. energy: -0.249 local terms energy: -268.813194 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -999.578195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.578195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.578195 (E_RNA) where: Base-Base interactions energy: -561.657 where: short stacking energy: -239.398 Base-Backbone interact. energy: -1.058 local terms energy: -256.863925 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -906.572826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.572826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.772826 (E_RNA) where: Base-Base interactions energy: -502.732 where: short stacking energy: -211.244 Base-Backbone interact. energy: 0.130 local terms energy: -240.170825 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1347.277227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.277227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.277227 (E_RNA) where: Base-Base interactions energy: -808.990 where: short stacking energy: -343.781 Base-Backbone interact. energy: -1.470 local terms energy: -356.817467 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -75.133 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -96.948 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1280.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.447394 (E_RNA) where: Base-Base interactions energy: -829.613 where: short stacking energy: -348.186 Base-Backbone interact. energy: 0.219 local terms energy: -336.053499 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -64.553 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -98.809 Dist. restrs. and SS energy: -115.200 (S_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: 47 Temperature: 1.000000 Total energy: -1281.421795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.421795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.421795 (E_RNA) where: Base-Base interactions energy: -759.979 where: short stacking energy: -337.262 Base-Backbone interact. energy: -1.779 local terms energy: -339.663835 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -68.880 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -103.250 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1188.203975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.203975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.003975 (E_RNA) where: Base-Base interactions energy: -683.862 where: short stacking energy: -299.050 Base-Backbone interact. energy: -1.071 local terms energy: -325.070761 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -66.339 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -88.934 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1092.857677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.857677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.257677 (E_RNA) where: Base-Base interactions energy: -591.196 where: short stacking energy: -273.826 Base-Backbone interact. energy: -0.705 local terms energy: -326.356754 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: -174.600 (S_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: -1101.294960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.294960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.094960 (E_RNA) where: Base-Base interactions energy: -621.416 where: short stacking energy: -264.089 Base-Backbone interact. energy: -1.075 local terms energy: -300.603557 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -972.433873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.433873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.833873 (E_RNA) where: Base-Base interactions energy: -543.557 where: short stacking energy: -228.476 Base-Backbone interact. energy: -0.802 local terms energy: -253.474788 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1000.925080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.925080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.525080 (E_RNA) where: Base-Base interactions energy: -541.702 where: short stacking energy: -226.028 Base-Backbone interact. energy: -0.405 local terms energy: -282.417358 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -977.956386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.956386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.756386 (E_RNA) where: Base-Base interactions energy: -537.127 where: short stacking energy: -221.688 Base-Backbone interact. energy: 3.234 local terms energy: -265.863847 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -941.475611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.475611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.875611 (E_RNA) where: Base-Base interactions energy: -504.636 where: short stacking energy: -203.305 Base-Backbone interact. energy: -0.932 local terms energy: -261.307491 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1318.990974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.990974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.990974 (E_RNA) where: Base-Base interactions energy: -794.390 where: short stacking energy: -343.036 Base-Backbone interact. energy: 0.049 local terms energy: -344.650769 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -72.389 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -92.922 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1276.010461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.010461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.610461 (E_RNA) where: Base-Base interactions energy: -805.652 where: short stacking energy: -324.784 Base-Backbone interact. energy: -1.648 local terms energy: -355.310431 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -53.669 tors. eta vs tors. theta energy: -92.392 Dist. restrs. and SS energy: -113.400 (S_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: 48 Temperature: 1.000000 Total energy: -1263.905186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.905186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.505186 (E_RNA) where: Base-Base interactions energy: -739.980 where: short stacking energy: -324.800 Base-Backbone interact. energy: -1.067 local terms energy: -346.458767 where: bonds (distance) C4'-P energy: -62.256 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -101.117 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1174.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.840367 (E_RNA) where: Base-Base interactions energy: -679.204 where: short stacking energy: -302.020 Base-Backbone interact. energy: -0.291 local terms energy: -316.345282 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -66.624 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -78.259 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1133.211617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.211617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.211617 (E_RNA) where: Base-Base interactions energy: -664.347 where: short stacking energy: -284.805 Base-Backbone interact. energy: -1.705 local terms energy: -287.160410 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: -180.000 (S_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: 48 Temperature: 1.150000 Total energy: -1040.095901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.095901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.095901 (E_RNA) where: Base-Base interactions energy: -586.440 where: short stacking energy: -276.700 Base-Backbone interact. energy: 1.642 local terms energy: -275.298614 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1020.398459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.398459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.998459 (E_RNA) where: Base-Base interactions energy: -559.225 where: short stacking energy: -245.682 Base-Backbone interact. energy: 0.926 local terms energy: -285.699655 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: -176.400 (S_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: 48 Temperature: 1.250000 Total energy: -953.040038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.040038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.440038 (E_RNA) where: Base-Base interactions energy: -537.079 where: short stacking energy: -239.670 Base-Backbone interact. energy: -1.337 local terms energy: -249.023997 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -66.222 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -951.018421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.018421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.418421 (E_RNA) where: Base-Base interactions energy: -522.558 where: short stacking energy: -219.728 Base-Backbone interact. energy: 0.347 local terms energy: -254.206655 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: -174.600 (S_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: -960.521871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.521871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.521871 (E_RNA) where: Base-Base interactions energy: -522.391 where: short stacking energy: -216.101 Base-Backbone interact. energy: 2.335 local terms energy: -260.465931 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -75.743 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1351.655272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.655272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.255272 (E_RNA) where: Base-Base interactions energy: -817.269 where: short stacking energy: -354.778 Base-Backbone interact. energy: -0.715 local terms energy: -357.270770 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -71.839 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -98.421 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1304.881167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.881167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.681167 (E_RNA) where: Base-Base interactions energy: -765.459 where: short stacking energy: -342.914 Base-Backbone interact. energy: 0.307 local terms energy: -361.529250 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -106.079 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1248.811831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.811831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.611831 (E_RNA) where: Base-Base interactions energy: -782.098 where: short stacking energy: -327.194 Base-Backbone interact. energy: -1.411 local terms energy: -350.102659 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -78.207 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -91.899 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1184.254754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.254754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.254754 (E_RNA) where: Base-Base interactions energy: -687.871 where: short stacking energy: -304.797 Base-Backbone interact. energy: 2.559 local terms energy: -318.942505 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1120.905055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.905055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.305055 (E_RNA) where: Base-Base interactions energy: -673.663 where: short stacking energy: -289.631 Base-Backbone interact. energy: -0.594 local terms energy: -272.047728 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: -174.600 (S_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: 49 Temperature: 1.150000 Total energy: -1041.461555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.461555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.061555 (E_RNA) where: Base-Base interactions energy: -573.566 where: short stacking energy: -240.250 Base-Backbone interact. energy: -0.646 local terms energy: -290.849379 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1020.256046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.256046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.656046 (E_RNA) where: Base-Base interactions energy: -549.225 where: short stacking energy: -229.983 Base-Backbone interact. energy: -0.153 local terms energy: -296.278161 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -961.781754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.781754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.981754 (E_RNA) where: Base-Base interactions energy: -529.025 where: short stacking energy: -217.177 Base-Backbone interact. energy: -1.869 local terms energy: -258.087732 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -955.649272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.649272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.049272 (E_RNA) where: Base-Base interactions energy: -542.135 where: short stacking energy: -224.925 Base-Backbone interact. energy: 2.947 local terms energy: -241.861261 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: -174.600 (S_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: -959.620103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.620103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.820103 (E_RNA) where: Base-Base interactions energy: -525.304 where: short stacking energy: -212.053 Base-Backbone interact. energy: 0.505 local terms energy: -262.020731 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1358.738747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.738747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.738747 (E_RNA) where: Base-Base interactions energy: -820.287 where: short stacking energy: -349.893 Base-Backbone interact. energy: -0.660 local terms energy: -357.791575 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -66.665 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -98.560 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1304.501070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.501070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.501070 (E_RNA) where: Base-Base interactions energy: -756.344 where: short stacking energy: -342.794 Base-Backbone interact. energy: 0.422 local terms energy: -368.579876 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -72.244 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -103.973 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1261.809429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.809429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.209429 (E_RNA) where: Base-Base interactions energy: -801.664 where: short stacking energy: -337.551 Base-Backbone interact. energy: -0.443 local terms energy: -348.102361 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -77.325 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -95.415 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1144.963668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.963668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.363668 (E_RNA) where: Base-Base interactions energy: -662.831 where: short stacking energy: -292.127 Base-Backbone interact. energy: -1.317 local terms energy: -306.215718 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1134.225997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.225997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.225997 (E_RNA) where: Base-Base interactions energy: -648.292 where: short stacking energy: -273.578 Base-Backbone interact. energy: -2.670 local terms energy: -312.264421 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: -171.000 (S_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: 50 Temperature: 1.150000 Total energy: -1052.255237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.255237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.055237 (E_RNA) where: Base-Base interactions energy: -579.883 where: short stacking energy: -265.684 Base-Backbone interact. energy: 1.203 local terms energy: -295.374932 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -72.969 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -997.407340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.407340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.207340 (E_RNA) where: Base-Base interactions energy: -555.226 where: short stacking energy: -238.324 Base-Backbone interact. energy: 0.150 local terms energy: -264.132070 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -57.147 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -995.694843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.694843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.494843 (E_RNA) where: Base-Base interactions energy: -556.735 where: short stacking energy: -227.228 Base-Backbone interact. energy: -1.966 local terms energy: -258.793432 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -984.077477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.077477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.677477 (E_RNA) where: Base-Base interactions energy: -540.150 where: short stacking energy: -227.514 Base-Backbone interact. energy: -0.673 local terms energy: -266.854339 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -938.400271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.400271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.800271 (E_RNA) where: Base-Base interactions energy: -526.236 where: short stacking energy: -212.989 Base-Backbone interact. energy: -0.031 local terms energy: -246.533162 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1337.810095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.810095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.810095 (E_RNA) where: Base-Base interactions energy: -794.241 where: short stacking energy: -329.772 Base-Backbone interact. energy: -1.842 local terms energy: -361.726400 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -77.852 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -102.000 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1298.822239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.822239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.622239 (E_RNA) where: Base-Base interactions energy: -774.717 where: short stacking energy: -334.212 Base-Backbone interact. energy: 1.703 local terms energy: -347.608172 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -70.763 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -97.965 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1232.669354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.669354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.869354 (E_RNA) where: Base-Base interactions energy: -791.970 where: short stacking energy: -302.061 Base-Backbone interact. energy: 1.270 local terms energy: -323.169048 where: bonds (distance) C4'-P energy: -62.134 bonds (distance) P-C4' energy: -65.761 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1168.198963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.198963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.198963 (E_RNA) where: Base-Base interactions energy: -666.598 where: short stacking energy: -281.323 Base-Backbone interact. energy: -1.452 local terms energy: -320.149175 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -70.598 flat angles P-C4'-P energy: -51.448 tors. eta vs tors. theta energy: -76.802 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1155.118751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.118751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.518751 (E_RNA) where: Base-Base interactions energy: -669.640 where: short stacking energy: -292.360 Base-Backbone interact. energy: 0.532 local terms energy: -311.410104 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1024.723363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.723363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.323363 (E_RNA) where: Base-Base interactions energy: -572.700 where: short stacking energy: -235.046 Base-Backbone interact. energy: -0.316 local terms energy: -275.307374 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: -176.400 (S_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: -1025.266885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.266885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.466885 (E_RNA) where: Base-Base interactions energy: -566.022 where: short stacking energy: -265.236 Base-Backbone interact. energy: -0.575 local terms energy: -285.870376 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: -172.800 (S_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: -994.739583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.739583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.339583 (E_RNA) where: Base-Base interactions energy: -529.472 where: short stacking energy: -220.324 Base-Backbone interact. energy: 0.667 local terms energy: -289.534819 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -987.292168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.292168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.692168 (E_RNA) where: Base-Base interactions energy: -541.022 where: short stacking energy: -231.415 Base-Backbone interact. energy: 1.687 local terms energy: -273.356437 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -929.447686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.447686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.647686 (E_RNA) where: Base-Base interactions energy: -501.283 where: short stacking energy: -195.290 Base-Backbone interact. energy: 0.965 local terms energy: -256.329642 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1328.008288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.008288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.008288 (E_RNA) where: Base-Base interactions energy: -765.244 where: short stacking energy: -327.728 Base-Backbone interact. energy: -1.302 local terms energy: -381.462658 where: bonds (distance) C4'-P energy: -76.694 bonds (distance) P-C4' energy: -74.121 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -104.384 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1300.180561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.180561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.180561 (E_RNA) where: Base-Base interactions energy: -745.350 where: short stacking energy: -318.243 Base-Backbone interact. energy: -0.611 local terms energy: -374.220529 where: bonds (distance) C4'-P energy: -67.560 bonds (distance) P-C4' energy: -74.516 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -100.514 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1262.233144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.233144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.433144 (E_RNA) where: Base-Base interactions energy: -802.557 where: short stacking energy: -326.244 Base-Backbone interact. energy: -0.748 local terms energy: -340.129008 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -99.032 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1171.579389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.579389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.379389 (E_RNA) where: Base-Base interactions energy: -672.233 where: short stacking energy: -293.415 Base-Backbone interact. energy: -0.823 local terms energy: -320.323033 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -87.116 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1158.327632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.327632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.927632 (E_RNA) where: Base-Base interactions energy: -668.687 where: short stacking energy: -280.866 Base-Backbone interact. energy: 0.597 local terms energy: -313.837828 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -82.994 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1044.864784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.864784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.464784 (E_RNA) where: Base-Base interactions energy: -598.163 where: short stacking energy: -249.068 Base-Backbone interact. energy: -2.803 local terms energy: -267.498541 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1022.084712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.084712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.484712 (E_RNA) where: Base-Base interactions energy: -562.218 where: short stacking energy: -235.832 Base-Backbone interact. energy: -0.277 local terms energy: -284.989241 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: -174.600 (S_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: 52 Temperature: 1.250000 Total energy: -1005.621981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.621981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.421981 (E_RNA) where: Base-Base interactions energy: -563.063 where: short stacking energy: -241.663 Base-Backbone interact. energy: -0.629 local terms energy: -263.729502 where: bonds (distance) C4'-P energy: -61.103 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1019.623125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.623125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.423125 (E_RNA) where: Base-Base interactions energy: -574.768 where: short stacking energy: -248.061 Base-Backbone interact. energy: -0.835 local terms energy: -265.819346 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -910.088103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.088103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.888103 (E_RNA) where: Base-Base interactions energy: -484.910 where: short stacking energy: -197.987 Base-Backbone interact. energy: 2.437 local terms energy: -249.415167 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1360.854655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.854655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.854655 (E_RNA) where: Base-Base interactions energy: -821.962 where: short stacking energy: -359.135 Base-Backbone interact. energy: -1.162 local terms energy: -357.730733 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: -105.838 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1277.891182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.891182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.691182 (E_RNA) where: Base-Base interactions energy: -835.454 where: short stacking energy: -350.759 Base-Backbone interact. energy: -1.171 local terms energy: -326.066432 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -99.477 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1285.668864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.668864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.068864 (E_RNA) where: Base-Base interactions energy: -754.301 where: short stacking energy: -327.273 Base-Backbone interact. energy: -0.545 local terms energy: -356.223644 where: bonds (distance) C4'-P energy: -74.061 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -67.957 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1143.349614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.349614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.549614 (E_RNA) where: Base-Base interactions energy: -664.190 where: short stacking energy: -276.723 Base-Backbone interact. energy: 2.115 local terms energy: -308.475246 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1146.151641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.151641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.951641 (E_RNA) where: Base-Base interactions energy: -651.191 where: short stacking energy: -279.881 Base-Backbone interact. energy: -0.900 local terms energy: -315.860731 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1052.239181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.239181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.039181 (E_RNA) where: Base-Base interactions energy: -576.748 where: short stacking energy: -252.774 Base-Backbone interact. energy: -1.301 local terms energy: -295.990171 where: bonds (distance) C4'-P energy: -66.541 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1017.892457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.892457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.092457 (E_RNA) where: Base-Base interactions energy: -568.147 where: short stacking energy: -229.474 Base-Backbone interact. energy: 3.140 local terms energy: -280.085150 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -65.278 flat angles C4'-P-C4' energy: -70.164 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1039.269909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.269909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.069909 (E_RNA) where: Base-Base interactions energy: -578.494 where: short stacking energy: -248.032 Base-Backbone interact. energy: -1.060 local terms energy: -281.515793 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -975.040077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.040077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.840077 (E_RNA) where: Base-Base interactions energy: -522.111 where: short stacking energy: -222.009 Base-Backbone interact. energy: 1.069 local terms energy: -275.798040 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -936.414176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.414176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.414176 (E_RNA) where: Base-Base interactions energy: -514.504 where: short stacking energy: -219.004 Base-Backbone interact. energy: -2.076 local terms energy: -248.834181 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1350.378820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.378820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.378820 (E_RNA) where: Base-Base interactions energy: -814.123 where: short stacking energy: -352.257 Base-Backbone interact. energy: 0.773 local terms energy: -357.028950 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -69.160 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -103.871 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1274.749305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.749305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.949305 (E_RNA) where: Base-Base interactions energy: -794.341 where: short stacking energy: -333.191 Base-Backbone interact. energy: -1.773 local terms energy: -359.835761 where: bonds (distance) C4'-P energy: -68.047 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -97.329 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1277.491438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.491438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.291438 (E_RNA) where: Base-Base interactions energy: -753.579 where: short stacking energy: -328.068 Base-Backbone interact. energy: -1.703 local terms energy: -344.009453 where: bonds (distance) C4'-P energy: -67.007 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -49.597 tors. eta vs tors. theta energy: -98.536 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1173.080594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.080594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.880594 (E_RNA) where: Base-Base interactions energy: -673.039 where: short stacking energy: -276.126 Base-Backbone interact. energy: -1.480 local terms energy: -320.361589 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1169.001054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.001054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.801054 (E_RNA) where: Base-Base interactions energy: -683.537 where: short stacking energy: -293.941 Base-Backbone interact. energy: -1.165 local terms energy: -306.099464 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -68.077 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -82.405 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1043.616340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.816340 (E_RNA) where: Base-Base interactions energy: -560.560 where: short stacking energy: -245.603 Base-Backbone interact. energy: -1.992 local terms energy: -308.265150 where: bonds (distance) C4'-P energy: -66.476 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1043.102106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.102106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.902106 (E_RNA) where: Base-Base interactions energy: -568.122 where: short stacking energy: -256.275 Base-Backbone interact. energy: 0.384 local terms energy: -297.164757 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -73.958 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1007.116675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.116675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.916675 (E_RNA) where: Base-Base interactions energy: -569.121 where: short stacking energy: -230.888 Base-Backbone interact. energy: -0.242 local terms energy: -259.553568 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -960.530862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.530862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.530862 (E_RNA) where: Base-Base interactions energy: -541.299 where: short stacking energy: -219.625 Base-Backbone interact. energy: 2.552 local terms energy: -241.783336 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: -180.000 (S_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: 54 Temperature: 1.350000 Total energy: -944.893196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.893196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.293196 (E_RNA) where: Base-Base interactions energy: -513.359 where: short stacking energy: -207.451 Base-Backbone interact. energy: 2.231 local terms energy: -259.164675 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -63.157 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1360.861837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.861837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.661837 (E_RNA) where: Base-Base interactions energy: -808.962 where: short stacking energy: -371.029 Base-Backbone interact. energy: -1.431 local terms energy: -372.268007 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -79.086 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -111.448 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1305.823804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.823804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.623804 (E_RNA) where: Base-Base interactions energy: -771.159 where: short stacking energy: -348.730 Base-Backbone interact. energy: -0.819 local terms energy: -355.646145 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -108.558 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1248.782562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.782562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.582562 (E_RNA) where: Base-Base interactions energy: -784.938 where: short stacking energy: -325.401 Base-Backbone interact. energy: -2.569 local terms energy: -346.074940 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -73.282 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -90.217 Dist. restrs. and SS energy: -115.200 (S_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: 55 Temperature: 1.050000 Total energy: -1177.907355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.907355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.307355 (E_RNA) where: Base-Base interactions energy: -699.957 where: short stacking energy: -296.918 Base-Backbone interact. energy: 1.830 local terms energy: -305.180209 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -83.825 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1165.685108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.685108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.485108 (E_RNA) where: Base-Base interactions energy: -684.705 where: short stacking energy: -277.122 Base-Backbone interact. energy: -2.312 local terms energy: -300.468234 where: bonds (distance) C4'-P energy: -62.852 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -50.677 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1051.110235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.110235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.910235 (E_RNA) where: Base-Base interactions energy: -580.965 where: short stacking energy: -266.256 Base-Backbone interact. energy: -1.858 local terms energy: -290.086969 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -72.238 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1036.755446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.755446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.355446 (E_RNA) where: Base-Base interactions energy: -566.559 where: short stacking energy: -243.205 Base-Backbone interact. energy: 0.830 local terms energy: -294.626473 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: -176.400 (S_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: -966.860846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.860846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.260846 (E_RNA) where: Base-Base interactions energy: -527.254 where: short stacking energy: -217.017 Base-Backbone interact. energy: -0.489 local terms energy: -264.518431 where: bonds (distance) C4'-P energy: -66.837 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -922.481502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.481502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.081502 (E_RNA) where: Base-Base interactions energy: -503.050 where: short stacking energy: -197.363 Base-Backbone interact. energy: 0.990 local terms energy: -244.022116 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -943.203854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.203854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.203854 (E_RNA) where: Base-Base interactions energy: -504.349 where: short stacking energy: -213.534 Base-Backbone interact. energy: -1.408 local terms energy: -257.446481 where: bonds (distance) C4'-P energy: -64.816 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: -180.000 (S_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: -1339.240342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.240342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.240342 (E_RNA) where: Base-Base interactions energy: -783.527 where: short stacking energy: -359.792 Base-Backbone interact. energy: 0.867 local terms energy: -376.580213 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -77.631 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -109.295 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1326.534763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.534763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.134763 (E_RNA) where: Base-Base interactions energy: -791.243 where: short stacking energy: -333.019 Base-Backbone interact. energy: -1.092 local terms energy: -357.799617 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -80.057 flat angles P-C4'-P energy: -54.697 tors. eta vs tors. theta energy: -98.774 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1230.874523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.874523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.274523 (E_RNA) where: Base-Base interactions energy: -773.728 where: short stacking energy: -315.349 Base-Backbone interact. energy: -0.812 local terms energy: -344.734799 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -69.969 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -52.387 tors. eta vs tors. theta energy: -95.934 Dist. restrs. and SS energy: -111.600 (S_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: 56 Temperature: 1.050000 Total energy: -1204.093621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.093621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.093621 (E_RNA) where: Base-Base interactions energy: -721.829 where: short stacking energy: -312.944 Base-Backbone interact. energy: -0.443 local terms energy: -301.820867 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1130.998862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.998862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.998862 (E_RNA) where: Base-Base interactions energy: -641.330 where: short stacking energy: -285.835 Base-Backbone interact. energy: -1.419 local terms energy: -308.249606 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1060.146300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.146300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.746300 (E_RNA) where: Base-Base interactions energy: -581.965 where: short stacking energy: -260.929 Base-Backbone interact. energy: -0.839 local terms energy: -300.942080 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1040.334781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.334781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.134781 (E_RNA) where: Base-Base interactions energy: -559.785 where: short stacking energy: -248.578 Base-Backbone interact. energy: -1.420 local terms energy: -300.930411 where: bonds (distance) C4'-P energy: -57.862 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -964.051331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.051331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.851331 (E_RNA) where: Base-Base interactions energy: -530.146 where: short stacking energy: -223.007 Base-Backbone interact. energy: -0.298 local terms energy: -255.407454 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -966.534958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.534958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.934958 (E_RNA) where: Base-Base interactions energy: -526.845 where: short stacking energy: -229.843 Base-Backbone interact. energy: -0.003 local terms energy: -265.087833 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -919.501069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.501069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.901069 (E_RNA) where: Base-Base interactions energy: -499.687 where: short stacking energy: -212.706 Base-Backbone interact. energy: 0.596 local terms energy: -245.810030 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: -174.600 (S_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: -1308.350102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.350102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.350102 (E_RNA) where: Base-Base interactions energy: -765.081 where: short stacking energy: -355.009 Base-Backbone interact. energy: -0.839 local terms energy: -362.429838 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -66.283 tors. eta vs tors. theta energy: -104.215 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1303.927363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.927363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.727363 (E_RNA) where: Base-Base interactions energy: -772.535 where: short stacking energy: -318.157 Base-Backbone interact. energy: -1.017 local terms energy: -352.175164 where: bonds (distance) C4'-P energy: -64.213 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -100.349 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1227.503995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.503995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.303995 (E_RNA) where: Base-Base interactions energy: -768.851 where: short stacking energy: -307.850 Base-Backbone interact. energy: 0.523 local terms energy: -343.976298 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -75.969 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1197.053426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.053426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.053426 (E_RNA) where: Base-Base interactions energy: -681.640 where: short stacking energy: -296.047 Base-Backbone interact. energy: -0.887 local terms energy: -334.526880 where: bonds (distance) C4'-P energy: -67.102 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -87.997 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1216.528366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.528366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.328366 (E_RNA) where: Base-Base interactions energy: -719.290 where: short stacking energy: -317.014 Base-Backbone interact. energy: 3.435 local terms energy: -322.473481 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -83.571 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1100.357571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.357571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.757571 (E_RNA) where: Base-Base interactions energy: -601.313 where: short stacking energy: -263.231 Base-Backbone interact. energy: -3.295 local terms energy: -321.149665 where: bonds (distance) C4'-P energy: -67.930 bonds (distance) P-C4' energy: -72.311 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1054.810218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.810218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.810218 (E_RNA) where: Base-Base interactions energy: -585.590 where: short stacking energy: -276.295 Base-Backbone interact. energy: -0.402 local terms energy: -288.818410 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -68.706 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -70.583 Dist. restrs. and SS energy: -180.000 (S_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: 57 Temperature: 1.250000 Total energy: -950.702540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.702540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.902540 (E_RNA) where: Base-Base interactions energy: -544.891 where: short stacking energy: -230.913 Base-Backbone interact. energy: -1.398 local terms energy: -240.613255 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: -163.800 (S_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: 57 Temperature: 1.300000 Total energy: -970.925704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.925704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.725704 (E_RNA) where: Base-Base interactions energy: -540.477 where: short stacking energy: -221.615 Base-Backbone interact. energy: 0.798 local terms energy: -253.047484 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -900.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.847901 (E_RNA) where: Base-Base interactions energy: -496.847 where: short stacking energy: -200.869 Base-Backbone interact. energy: 0.017 local terms energy: -225.018719 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1319.789336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.789336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.589336 (E_RNA) where: Base-Base interactions energy: -769.146 where: short stacking energy: -346.282 Base-Backbone interact. energy: 0.251 local terms energy: -372.694505 where: bonds (distance) C4'-P energy: -72.058 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -78.751 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -97.405 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1338.898082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.898082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.698082 (E_RNA) where: Base-Base interactions energy: -805.432 where: short stacking energy: -356.542 Base-Backbone interact. energy: -2.795 local terms energy: -352.470998 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -73.367 flat angles C4'-P-C4' energy: -72.341 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -98.414 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1237.768843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.768843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.168843 (E_RNA) where: Base-Base interactions energy: -775.458 where: short stacking energy: -310.478 Base-Backbone interact. energy: -0.174 local terms energy: -350.537093 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -74.723 flat angles C4'-P-C4' energy: -69.182 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -95.754 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1141.645813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.645813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.245813 (E_RNA) where: Base-Base interactions energy: -658.884 where: short stacking energy: -273.598 Base-Backbone interact. energy: -2.463 local terms energy: -303.899134 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1208.254208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.254208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.854208 (E_RNA) where: Base-Base interactions energy: -713.308 where: short stacking energy: -319.960 Base-Backbone interact. energy: 1.840 local terms energy: -320.386053 where: bonds (distance) C4'-P energy: -71.361 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -87.298 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1061.276956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.276956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.076956 (E_RNA) where: Base-Base interactions energy: -592.124 where: short stacking energy: -257.620 Base-Backbone interact. energy: -1.475 local terms energy: -289.478544 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1004.907400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.907400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.507400 (E_RNA) where: Base-Base interactions energy: -549.831 where: short stacking energy: -221.967 Base-Backbone interact. energy: -1.481 local terms energy: -277.195927 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -998.223967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.223967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.023967 (E_RNA) where: Base-Base interactions energy: -547.815 where: short stacking energy: -232.195 Base-Backbone interact. energy: 1.462 local terms energy: -273.670976 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -966.689835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.689835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.089835 (E_RNA) where: Base-Base interactions energy: -550.865 where: short stacking energy: -228.443 Base-Backbone interact. energy: -1.719 local terms energy: -239.505532 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -923.983132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.983132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.383132 (E_RNA) where: Base-Base interactions energy: -501.891 where: short stacking energy: -203.093 Base-Backbone interact. energy: 1.764 local terms energy: -249.255763 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: -174.600 (S_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: -1332.377696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.377696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.377696 (E_RNA) where: Base-Base interactions energy: -789.313 where: short stacking energy: -335.900 Base-Backbone interact. energy: -3.914 local terms energy: -359.151083 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -53.430 tors. eta vs tors. theta energy: -95.735 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1336.062316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.062316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.062316 (E_RNA) where: Base-Base interactions energy: -799.758 where: short stacking energy: -359.315 Base-Backbone interact. energy: -0.747 local terms energy: -355.557211 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -102.713 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1231.262055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.262055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.062055 (E_RNA) where: Base-Base interactions energy: -777.435 where: short stacking energy: -333.474 Base-Backbone interact. energy: -1.750 local terms energy: -336.876554 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -90.037 Dist. restrs. and SS energy: -115.200 (S_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: 59 Temperature: 1.050000 Total energy: -1245.671209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.671209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.271209 (E_RNA) where: Base-Base interactions energy: -728.084 where: short stacking energy: -314.537 Base-Backbone interact. energy: 1.936 local terms energy: -343.122659 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -94.896 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1128.469824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.469824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.269824 (E_RNA) where: Base-Base interactions energy: -656.035 where: short stacking energy: -279.503 Base-Backbone interact. energy: -2.779 local terms energy: -291.455225 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -73.314 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1057.078757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.078757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.678757 (E_RNA) where: Base-Base interactions energy: -575.090 where: short stacking energy: -259.499 Base-Backbone interact. energy: 1.223 local terms energy: -306.811973 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1017.639088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.639088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.239088 (E_RNA) where: Base-Base interactions energy: -579.517 where: short stacking energy: -246.030 Base-Backbone interact. energy: -0.511 local terms energy: -261.211220 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1054.065478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.065478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.865478 (E_RNA) where: Base-Base interactions energy: -597.280 where: short stacking energy: -258.788 Base-Backbone interact. energy: -0.776 local terms energy: -277.809856 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -974.062265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.062265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.462265 (E_RNA) where: Base-Base interactions energy: -543.674 where: short stacking energy: -232.813 Base-Backbone interact. energy: 0.731 local terms energy: -256.519058 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -906.003526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.003526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.203526 (E_RNA) where: Base-Base interactions energy: -478.255 where: short stacking energy: -206.680 Base-Backbone interact. energy: 0.095 local terms energy: -264.044340 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1366.315465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.315465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.915465 (E_RNA) where: Base-Base interactions energy: -822.188 where: short stacking energy: -358.755 Base-Backbone interact. energy: -2.505 local terms energy: -365.222162 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -74.607 flat angles P-C4'-P energy: -49.035 tors. eta vs tors. theta energy: -102.439 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1306.802340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.802340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.802340 (E_RNA) where: Base-Base interactions energy: -766.476 where: short stacking energy: -336.015 Base-Backbone interact. energy: -0.565 local terms energy: -359.761258 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -67.648 flat angles C4'-P-C4' energy: -75.374 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -97.973 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1253.370677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.370677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.970677 (E_RNA) where: Base-Base interactions energy: -795.355 where: short stacking energy: -318.941 Base-Backbone interact. energy: -1.392 local terms energy: -343.223559 where: bonds (distance) C4'-P energy: -72.269 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -74.505 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -90.534 Dist. restrs. and SS energy: -113.400 (S_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: 60 Temperature: 1.050000 Total energy: -1221.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.146855 (E_RNA) where: Base-Base interactions energy: -721.528 where: short stacking energy: -309.362 Base-Backbone interact. energy: 1.794 local terms energy: -323.412571 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -87.575 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1159.595649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.595649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.195649 (E_RNA) where: Base-Base interactions energy: -665.424 where: short stacking energy: -277.093 Base-Backbone interact. energy: -0.564 local terms energy: -317.208210 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1054.668804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.668804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.268804 (E_RNA) where: Base-Base interactions energy: -584.900 where: short stacking energy: -272.623 Base-Backbone interact. energy: 0.612 local terms energy: -293.981162 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1040.561453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.561453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.361453 (E_RNA) where: Base-Base interactions energy: -559.045 where: short stacking energy: -242.261 Base-Backbone interact. energy: -1.985 local terms energy: -301.331794 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -55.526 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -996.743453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.743453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.343453 (E_RNA) where: Base-Base interactions energy: -556.976 where: short stacking energy: -229.897 Base-Backbone interact. energy: -0.445 local terms energy: -262.921993 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -963.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.107622 (E_RNA) where: Base-Base interactions energy: -528.415 where: short stacking energy: -232.553 Base-Backbone interact. energy: -0.577 local terms energy: -258.114962 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -936.168616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.168616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.768616 (E_RNA) where: Base-Base interactions energy: -527.666 where: short stacking energy: -220.882 Base-Backbone interact. energy: 5.519 local terms energy: -246.621839 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1349.309705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.309705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.109705 (E_RNA) where: Base-Base interactions energy: -811.150 where: short stacking energy: -343.805 Base-Backbone interact. energy: -2.367 local terms energy: -357.592818 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -77.549 flat angles P-C4'-P energy: -54.447 tors. eta vs tors. theta energy: -101.642 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1331.348999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.348999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.148999 (E_RNA) where: Base-Base interactions energy: -787.064 where: short stacking energy: -350.243 Base-Backbone interact. energy: -2.099 local terms energy: -363.985501 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -77.928 flat angles P-C4'-P energy: -52.594 tors. eta vs tors. theta energy: -103.779 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1258.584328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.584328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.184328 (E_RNA) where: Base-Base interactions energy: -803.288 where: short stacking energy: -323.739 Base-Backbone interact. energy: -1.351 local terms energy: -340.545430 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -93.003 Dist. restrs. and SS energy: -113.400 (S_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: -1246.728030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.728030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.528030 (E_RNA) where: Base-Base interactions energy: -756.888 where: short stacking energy: -329.698 Base-Backbone interact. energy: 3.968 local terms energy: -315.608077 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -53.256 tors. eta vs tors. theta energy: -89.448 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1118.254686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.254686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.454686 (E_RNA) where: Base-Base interactions energy: -646.368 where: short stacking energy: -267.892 Base-Backbone interact. energy: -1.528 local terms energy: -297.558879 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -71.791 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1035.843218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.843218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.443218 (E_RNA) where: Base-Base interactions energy: -578.896 where: short stacking energy: -231.603 Base-Backbone interact. energy: 0.223 local terms energy: -280.770704 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1050.923009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.923009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.323009 (E_RNA) where: Base-Base interactions energy: -587.432 where: short stacking energy: -266.180 Base-Backbone interact. energy: 4.174 local terms energy: -293.065504 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: -174.600 (S_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: 61 Temperature: 1.250000 Total energy: -1020.807666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.807666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.407666 (E_RNA) where: Base-Base interactions energy: -555.796 where: short stacking energy: -249.389 Base-Backbone interact. energy: -0.935 local terms energy: -287.676725 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -62.932 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -970.809750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.809750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.809750 (E_RNA) where: Base-Base interactions energy: -522.783 where: short stacking energy: -223.880 Base-Backbone interact. energy: -0.853 local terms energy: -267.174185 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -928.527619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.527619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.127619 (E_RNA) where: Base-Base interactions energy: -523.651 where: short stacking energy: -222.427 Base-Backbone interact. energy: 0.350 local terms energy: -228.827099 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1352.384341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.384341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.184341 (E_RNA) where: Base-Base interactions energy: -789.741 where: short stacking energy: -336.738 Base-Backbone interact. energy: -2.342 local terms energy: -382.101104 where: bonds (distance) C4'-P energy: -68.088 bonds (distance) P-C4' energy: -72.624 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -105.866 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1327.017156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.017156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.617156 (E_RNA) where: Base-Base interactions energy: -792.721 where: short stacking energy: -349.694 Base-Backbone interact. energy: 3.860 local terms energy: -361.756221 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -83.689 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -99.056 Dist. restrs. and SS energy: -176.400 (S_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: 62 Temperature: 1.000000 Total energy: -1297.165773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.165773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.165773 (E_RNA) where: Base-Base interactions energy: -772.592 where: short stacking energy: -342.836 Base-Backbone interact. energy: 0.874 local terms energy: -345.447426 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -96.336 Dist. restrs. and SS energy: -180.000 (S_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: 62 Temperature: 1.050000 Total energy: -1247.369932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.369932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.969932 (E_RNA) where: Base-Base interactions energy: -802.399 where: short stacking energy: -308.001 Base-Backbone interact. energy: -1.089 local terms energy: -330.482102 where: bonds (distance) C4'-P energy: -60.734 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -94.567 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1146.241947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.241947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.641947 (E_RNA) where: Base-Base interactions energy: -659.588 where: short stacking energy: -283.392 Base-Backbone interact. energy: -1.322 local terms energy: -310.732382 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1066.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.741850 (E_RNA) where: Base-Base interactions energy: -599.702 where: short stacking energy: -265.097 Base-Backbone interact. energy: 4.321 local terms energy: -293.360986 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1064.316904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.316904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.116904 (E_RNA) where: Base-Base interactions energy: -617.134 where: short stacking energy: -277.736 Base-Backbone interact. energy: -0.789 local terms energy: -268.193893 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -995.081990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.081990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.081990 (E_RNA) where: Base-Base interactions energy: -550.615 where: short stacking energy: -243.465 Base-Backbone interact. energy: 0.215 local terms energy: -273.681246 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -68.118 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -934.455662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.455662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.255662 (E_RNA) where: Base-Base interactions energy: -509.426 where: short stacking energy: -213.961 Base-Backbone interact. energy: -0.471 local terms energy: -246.357982 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -951.596844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.596844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.796844 (E_RNA) where: Base-Base interactions energy: -518.060 where: short stacking energy: -200.524 Base-Backbone interact. energy: -0.003 local terms energy: -260.733779 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1355.414423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.414423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.214423 (E_RNA) where: Base-Base interactions energy: -819.320 where: short stacking energy: -351.524 Base-Backbone interact. energy: -0.242 local terms energy: -357.652496 where: bonds (distance) C4'-P energy: -59.367 bonds (distance) P-C4' energy: -67.402 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -103.690 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1320.226580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.226580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.226580 (E_RNA) where: Base-Base interactions energy: -780.580 where: short stacking energy: -341.462 Base-Backbone interact. energy: -1.444 local terms energy: -358.203082 where: bonds (distance) C4'-P energy: -70.569 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -93.944 Dist. restrs. and SS energy: -180.000 (S_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: 63 Temperature: 1.000000 Total energy: -1304.524906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.524906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.324906 (E_RNA) where: Base-Base interactions energy: -802.780 where: short stacking energy: -337.693 Base-Backbone interact. energy: -1.214 local terms energy: -322.330684 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -75.892 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -92.991 Dist. restrs. and SS energy: -178.200 (S_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: 63 Temperature: 1.050000 Total energy: -1234.813207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.813207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.613207 (E_RNA) where: Base-Base interactions energy: -777.891 where: short stacking energy: -307.409 Base-Backbone interact. energy: -1.433 local terms energy: -340.289299 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -73.553 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -103.269 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1117.780864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.780864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.780864 (E_RNA) where: Base-Base interactions energy: -633.953 where: short stacking energy: -265.158 Base-Backbone interact. energy: -0.925 local terms energy: -302.902923 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -69.142 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -81.758 Dist. restrs. and SS energy: -180.000 (S_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: 63 Temperature: 1.150000 Total energy: -1105.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.679083 (E_RNA) where: Base-Base interactions energy: -629.024 where: short stacking energy: -252.819 Base-Backbone interact. energy: -1.201 local terms energy: -302.453514 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1070.335553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.335553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.335553 (E_RNA) where: Base-Base interactions energy: -613.098 where: short stacking energy: -266.210 Base-Backbone interact. energy: 0.476 local terms energy: -277.713270 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: -180.000 (S_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: -978.892267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.892267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.492267 (E_RNA) where: Base-Base interactions energy: -538.797 where: short stacking energy: -233.146 Base-Backbone interact. energy: -0.585 local terms energy: -263.110693 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -935.461895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.461895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.661895 (E_RNA) where: Base-Base interactions energy: -516.429 where: short stacking energy: -228.738 Base-Backbone interact. energy: 3.754 local terms energy: -249.986496 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -57.147 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -975.261077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.261077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.661077 (E_RNA) where: Base-Base interactions energy: -526.527 where: short stacking energy: -219.726 Base-Backbone interact. energy: 1.944 local terms energy: -276.077780 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -68.255 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1376.044695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.044695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.044695 (E_RNA) where: Base-Base interactions energy: -838.605 where: short stacking energy: -370.754 Base-Backbone interact. energy: 1.771 local terms energy: -359.211102 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -68.218 flat angles C4'-P-C4' energy: -75.570 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -101.299 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1309.372756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.372756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.572756 (E_RNA) where: Base-Base interactions energy: -785.703 where: short stacking energy: -339.540 Base-Backbone interact. energy: -1.426 local terms energy: -349.444169 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -95.762 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1254.455600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.455600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.855600 (E_RNA) where: Base-Base interactions energy: -798.684 where: short stacking energy: -328.002 Base-Backbone interact. energy: -1.430 local terms energy: -342.741061 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -100.969 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1251.576733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.576733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.376733 (E_RNA) where: Base-Base interactions energy: -748.136 where: short stacking energy: -330.807 Base-Backbone interact. energy: -0.442 local terms energy: -324.798521 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -93.270 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1116.644324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.644324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.444324 (E_RNA) where: Base-Base interactions energy: -625.805 where: short stacking energy: -279.951 Base-Backbone interact. energy: -1.578 local terms energy: -311.061697 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -67.320 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -75.514 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1069.973485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.973485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.773485 (E_RNA) where: Base-Base interactions energy: -587.478 where: short stacking energy: -260.884 Base-Backbone interact. energy: 0.407 local terms energy: -304.702261 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1014.787998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.787998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.387998 (E_RNA) where: Base-Base interactions energy: -560.101 where: short stacking energy: -248.797 Base-Backbone interact. energy: -0.672 local terms energy: -277.614500 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: -176.400 (S_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: -997.195183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.195183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.795183 (E_RNA) where: Base-Base interactions energy: -528.038 where: short stacking energy: -230.198 Base-Backbone interact. energy: -0.128 local terms energy: -292.629142 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -991.482184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.882184 (E_RNA) where: Base-Base interactions energy: -555.906 where: short stacking energy: -238.831 Base-Backbone interact. energy: -0.898 local terms energy: -260.077670 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -914.163090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.163090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.763090 (E_RNA) where: Base-Base interactions energy: -488.489 where: short stacking energy: -202.150 Base-Backbone interact. energy: 1.576 local terms energy: -250.850866 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1381.897296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.897296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.897296 (E_RNA) where: Base-Base interactions energy: -831.722 where: short stacking energy: -353.655 Base-Backbone interact. energy: -1.709 local terms energy: -368.466121 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -56.351 tors. eta vs tors. theta energy: -100.972 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1283.365601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.365601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.165601 (E_RNA) where: Base-Base interactions energy: -814.283 where: short stacking energy: -335.292 Base-Backbone interact. energy: -1.270 local terms energy: -352.612570 where: bonds (distance) C4'-P energy: -65.756 bonds (distance) P-C4' energy: -73.887 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -102.526 Dist. restrs. and SS energy: -115.200 (S_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: 65 Temperature: 1.000000 Total energy: -1287.859890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.859890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.059890 (E_RNA) where: Base-Base interactions energy: -775.077 where: short stacking energy: -345.853 Base-Backbone interact. energy: 2.849 local terms energy: -342.831268 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -94.936 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1238.363901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.363901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.363901 (E_RNA) where: Base-Base interactions energy: -722.379 where: short stacking energy: -310.230 Base-Backbone interact. energy: -1.366 local terms energy: -334.618795 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -79.379 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -85.816 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1097.294870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.294870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.094870 (E_RNA) where: Base-Base interactions energy: -620.259 where: short stacking energy: -270.220 Base-Backbone interact. energy: -0.575 local terms energy: -298.261024 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -71.487 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1057.052308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.052308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.652308 (E_RNA) where: Base-Base interactions energy: -574.192 where: short stacking energy: -254.371 Base-Backbone interact. energy: -1.065 local terms energy: -305.394558 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1024.646397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.646397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.646397 (E_RNA) where: Base-Base interactions energy: -567.090 where: short stacking energy: -242.268 Base-Backbone interact. energy: 1.724 local terms energy: -279.280518 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: -180.000 (S_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: 65 Temperature: 1.250000 Total energy: -1002.202805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.202805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.802805 (E_RNA) where: Base-Base interactions energy: -541.577 where: short stacking energy: -242.672 Base-Backbone interact. energy: -0.017 local terms energy: -284.208900 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -981.387387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.387387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.187387 (E_RNA) where: Base-Base interactions energy: -566.345 where: short stacking energy: -242.920 Base-Backbone interact. energy: 3.724 local terms energy: -240.566567 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -888.669023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.669023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.269023 (E_RNA) where: Base-Base interactions energy: -491.830 where: short stacking energy: -196.091 Base-Backbone interact. energy: 2.056 local terms energy: -231.495063 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1359.182164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.182164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.782164 (E_RNA) where: Base-Base interactions energy: -812.723 where: short stacking energy: -356.823 Base-Backbone interact. energy: -1.125 local terms energy: -368.934293 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -68.095 flat angles C4'-P-C4' energy: -72.149 flat angles P-C4'-P energy: -62.947 tors. eta vs tors. theta energy: -101.862 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1289.603230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.603230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.403230 (E_RNA) where: Base-Base interactions energy: -832.383 where: short stacking energy: -346.227 Base-Backbone interact. energy: -1.397 local terms energy: -340.623886 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -95.142 Dist. restrs. and SS energy: -115.200 (S_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: 66 Temperature: 1.000000 Total energy: -1335.087393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.087393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.687393 (E_RNA) where: Base-Base interactions energy: -800.251 where: short stacking energy: -362.846 Base-Backbone interact. energy: 1.974 local terms energy: -360.410899 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -56.029 tors. eta vs tors. theta energy: -106.004 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1286.888386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.888386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.888386 (E_RNA) where: Base-Base interactions energy: -753.311 where: short stacking energy: -326.379 Base-Backbone interact. energy: -2.618 local terms energy: -350.959790 where: bonds (distance) C4'-P energy: -68.150 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -96.740 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1117.875066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.875066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.475066 (E_RNA) where: Base-Base interactions energy: -618.137 where: short stacking energy: -282.296 Base-Backbone interact. energy: 1.132 local terms energy: -324.470093 where: bonds (distance) C4'-P energy: -61.654 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -77.736 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1054.918341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.918341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.518341 (E_RNA) where: Base-Base interactions energy: -578.005 where: short stacking energy: -252.695 Base-Backbone interact. energy: -1.889 local terms energy: -298.624149 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -62.092 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1036.542085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.542085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.142085 (E_RNA) where: Base-Base interactions energy: -577.483 where: short stacking energy: -252.053 Base-Backbone interact. energy: -1.231 local terms energy: -281.428148 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1004.726769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.726769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.526769 (E_RNA) where: Base-Base interactions energy: -556.418 where: short stacking energy: -232.535 Base-Backbone interact. energy: -0.623 local terms energy: -269.486094 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -60.596 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -987.183271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.183271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.583271 (E_RNA) where: Base-Base interactions energy: -540.385 where: short stacking energy: -233.473 Base-Backbone interact. energy: 2.085 local terms energy: -274.283702 where: bonds (distance) C4'-P energy: -58.698 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -898.391923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.391923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.591923 (E_RNA) where: Base-Base interactions energy: -472.230 where: short stacking energy: -189.797 Base-Backbone interact. energy: 0.974 local terms energy: -254.335220 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1362.954228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.954228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.754228 (E_RNA) where: Base-Base interactions energy: -824.491 where: short stacking energy: -355.451 Base-Backbone interact. energy: -0.898 local terms energy: -359.365964 where: bonds (distance) C4'-P energy: -66.540 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -77.352 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -100.513 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1320.125617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.125617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.925617 (E_RNA) where: Base-Base interactions energy: -795.622 where: short stacking energy: -355.372 Base-Backbone interact. energy: -0.904 local terms energy: -345.399958 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -69.499 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -101.540 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1289.717569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.717569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.717569 (E_RNA) where: Base-Base interactions energy: -812.019 where: short stacking energy: -341.567 Base-Backbone interact. energy: -1.006 local terms energy: -359.692544 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -70.781 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -104.255 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1277.015242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.015242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.815242 (E_RNA) where: Base-Base interactions energy: -760.165 where: short stacking energy: -315.332 Base-Backbone interact. energy: 0.117 local terms energy: -338.767548 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -98.652 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1122.162238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.162238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.962238 (E_RNA) where: Base-Base interactions energy: -634.329 where: short stacking energy: -285.365 Base-Backbone interact. energy: -0.026 local terms energy: -309.607327 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -86.395 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1062.816989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.816989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.216989 (E_RNA) where: Base-Base interactions energy: -599.579 where: short stacking energy: -269.206 Base-Backbone interact. energy: -1.466 local terms energy: -287.171448 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: -174.600 (S_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: 67 Temperature: 1.200000 Total energy: -1023.160198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.160198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.160198 (E_RNA) where: Base-Base interactions energy: -579.625 where: short stacking energy: -248.013 Base-Backbone interact. energy: -0.193 local terms energy: -263.341964 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: -180.000 (S_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: 67 Temperature: 1.250000 Total energy: -1025.283413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.283413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.083413 (E_RNA) where: Base-Base interactions energy: -568.798 where: short stacking energy: -240.690 Base-Backbone interact. energy: -1.317 local terms energy: -285.968513 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -996.582002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.582002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.182002 (E_RNA) where: Base-Base interactions energy: -539.711 where: short stacking energy: -235.462 Base-Backbone interact. energy: -0.942 local terms energy: -279.529043 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -930.451087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.451087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.451087 (E_RNA) where: Base-Base interactions energy: -504.651 where: short stacking energy: -217.755 Base-Backbone interact. energy: 0.723 local terms energy: -246.523705 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1361.147520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.147520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.947520 (E_RNA) where: Base-Base interactions energy: -807.499 where: short stacking energy: -355.993 Base-Backbone interact. energy: -2.590 local terms energy: -372.857844 where: bonds (distance) C4'-P energy: -70.282 bonds (distance) P-C4' energy: -66.056 flat angles C4'-P-C4' energy: -69.788 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -106.590 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1309.705956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.705956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.105956 (E_RNA) where: Base-Base interactions energy: -780.966 where: short stacking energy: -350.291 Base-Backbone interact. energy: -1.270 local terms energy: -352.870113 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -66.237 flat angles C4'-P-C4' energy: -68.450 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -101.151 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1274.810319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.810319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.610319 (E_RNA) where: Base-Base interactions energy: -815.861 where: short stacking energy: -329.279 Base-Backbone interact. energy: -1.561 local terms energy: -342.187949 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -97.608 Dist. restrs. and SS energy: -115.200 (S_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: 68 Temperature: 1.050000 Total energy: -1283.724545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.724545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.524545 (E_RNA) where: Base-Base interactions energy: -763.131 where: short stacking energy: -331.423 Base-Backbone interact. energy: -1.982 local terms energy: -340.411487 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -96.685 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1158.031120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.031120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.831120 (E_RNA) where: Base-Base interactions energy: -672.905 where: short stacking energy: -288.159 Base-Backbone interact. energy: 0.773 local terms energy: -307.699288 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -83.731 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1062.938653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.938653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.738653 (E_RNA) where: Base-Base interactions energy: -588.101 where: short stacking energy: -264.993 Base-Backbone interact. energy: 1.179 local terms energy: -297.816683 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1023.047545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.047545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.647545 (E_RNA) where: Base-Base interactions energy: -563.233 where: short stacking energy: -254.228 Base-Backbone interact. energy: -1.586 local terms energy: -281.828654 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1010.940453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.940453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.740453 (E_RNA) where: Base-Base interactions energy: -547.653 where: short stacking energy: -242.563 Base-Backbone interact. energy: -0.905 local terms energy: -284.182430 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -73.072 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -990.569277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.569277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.369277 (E_RNA) where: Base-Base interactions energy: -546.102 where: short stacking energy: -229.928 Base-Backbone interact. energy: -1.384 local terms energy: -264.883393 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -906.025565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.025565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.025565 (E_RNA) where: Base-Base interactions energy: -514.691 where: short stacking energy: -200.590 Base-Backbone interact. energy: -0.838 local terms energy: -210.496767 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1361.374782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.374782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.174782 (E_RNA) where: Base-Base interactions energy: -821.399 where: short stacking energy: -361.667 Base-Backbone interact. energy: -2.097 local terms energy: -359.678646 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -56.470 tors. eta vs tors. theta energy: -102.700 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1333.847877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.847877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.847877 (E_RNA) where: Base-Base interactions energy: -779.651 where: short stacking energy: -351.366 Base-Backbone interact. energy: 0.037 local terms energy: -374.233981 where: bonds (distance) C4'-P energy: -71.695 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -106.108 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1262.918481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.918481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.118481 (E_RNA) where: Base-Base interactions energy: -800.901 where: short stacking energy: -320.374 Base-Backbone interact. energy: -0.092 local terms energy: -343.125542 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -93.701 Dist. restrs. and SS energy: -118.800 (S_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: 69 Temperature: 1.050000 Total energy: -1268.091739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.091739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.691739 (E_RNA) where: Base-Base interactions energy: -762.657 where: short stacking energy: -328.767 Base-Backbone interact. energy: 0.402 local terms energy: -329.437436 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -76.738 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -101.917 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1139.991282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.991282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.791282 (E_RNA) where: Base-Base interactions energy: -644.824 where: short stacking energy: -278.899 Base-Backbone interact. energy: 0.170 local terms energy: -317.137795 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -84.473 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1053.053880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.053880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.053880 (E_RNA) where: Base-Base interactions energy: -585.172 where: short stacking energy: -254.626 Base-Backbone interact. energy: -0.782 local terms energy: -287.099964 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1064.217045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.217045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.017045 (E_RNA) where: Base-Base interactions energy: -602.592 where: short stacking energy: -252.460 Base-Backbone interact. energy: 1.546 local terms energy: -284.970745 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1000.378619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.378619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.178619 (E_RNA) where: Base-Base interactions energy: -534.810 where: short stacking energy: -229.816 Base-Backbone interact. energy: -1.487 local terms energy: -285.881733 where: bonds (distance) C4'-P energy: -59.352 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -69.573 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -982.713001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.713001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.513001 (E_RNA) where: Base-Base interactions energy: -550.634 where: short stacking energy: -229.194 Base-Backbone interact. energy: -0.784 local terms energy: -253.094680 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -907.566543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.566543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.166543 (E_RNA) where: Base-Base interactions energy: -491.330 where: short stacking energy: -202.795 Base-Backbone interact. energy: 2.527 local terms energy: -251.363184 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1352.896908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.896908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.896908 (E_RNA) where: Base-Base interactions energy: -798.012 where: short stacking energy: -341.796 Base-Backbone interact. energy: -0.896 local terms energy: -373.989510 where: bonds (distance) C4'-P energy: -67.199 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -108.245 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1332.729063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.729063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.329063 (E_RNA) where: Base-Base interactions energy: -799.184 where: short stacking energy: -350.184 Base-Backbone interact. energy: -2.229 local terms energy: -354.916062 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -68.106 flat angles C4'-P-C4' energy: -78.623 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1272.821530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.821530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.821530 (E_RNA) where: Base-Base interactions energy: -817.541 where: short stacking energy: -337.668 Base-Backbone interact. energy: -0.215 local terms energy: -338.065101 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -66.647 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -96.196 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1270.203063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.203063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.203063 (E_RNA) where: Base-Base interactions energy: -756.673 where: short stacking energy: -334.640 Base-Backbone interact. energy: -1.516 local terms energy: -341.013938 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -97.556 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1162.765240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.765240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.765240 (E_RNA) where: Base-Base interactions energy: -641.147 where: short stacking energy: -292.352 Base-Backbone interact. energy: -1.412 local terms energy: -340.206282 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -88.888 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1043.887204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.887204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.687204 (E_RNA) where: Base-Base interactions energy: -582.038 where: short stacking energy: -259.081 Base-Backbone interact. energy: -1.230 local terms energy: -282.419086 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1045.261906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.261906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.861906 (E_RNA) where: Base-Base interactions energy: -566.490 where: short stacking energy: -241.521 Base-Backbone interact. energy: 0.561 local terms energy: -302.933085 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -989.807470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.807470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.207470 (E_RNA) where: Base-Base interactions energy: -551.640 where: short stacking energy: -238.026 Base-Backbone interact. energy: -1.577 local terms energy: -261.990574 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -929.482823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.482823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.082823 (E_RNA) where: Base-Base interactions energy: -501.933 where: short stacking energy: -217.165 Base-Backbone interact. energy: -0.522 local terms energy: -250.628501 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -974.857541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.857541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.057541 (E_RNA) where: Base-Base interactions energy: -529.110 where: short stacking energy: -217.699 Base-Backbone interact. energy: -0.457 local terms energy: -272.490205 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1329.904792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.904792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.904792 (E_RNA) where: Base-Base interactions energy: -799.343 where: short stacking energy: -340.955 Base-Backbone interact. energy: 1.452 local terms energy: -352.013749 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -100.499 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1330.857621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.857621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.857621 (E_RNA) where: Base-Base interactions energy: -798.857 where: short stacking energy: -339.518 Base-Backbone interact. energy: -0.319 local terms energy: -351.680937 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -77.581 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -105.147 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1248.582180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.582180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.782180 (E_RNA) where: Base-Base interactions energy: -801.885 where: short stacking energy: -315.904 Base-Backbone interact. energy: -1.532 local terms energy: -335.365012 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -99.413 Dist. restrs. and SS energy: -109.800 (S_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: 71 Temperature: 1.050000 Total energy: -1280.480819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.480819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.080819 (E_RNA) where: Base-Base interactions energy: -768.939 where: short stacking energy: -353.217 Base-Backbone interact. energy: -0.324 local terms energy: -334.817437 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -101.220 Dist. restrs. and SS energy: -176.400 (S_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: 71 Temperature: 1.100000 Total energy: -1162.725860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.725860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.525860 (E_RNA) where: Base-Base interactions energy: -648.587 where: short stacking energy: -288.320 Base-Backbone interact. energy: -0.486 local terms energy: -335.453211 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -69.636 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -84.185 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1092.534396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.534396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.334396 (E_RNA) where: Base-Base interactions energy: -587.341 where: short stacking energy: -252.127 Base-Backbone interact. energy: 2.057 local terms energy: -329.050352 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -70.481 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -80.742 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1037.220830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.220830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.220830 (E_RNA) where: Base-Base interactions energy: -568.158 where: short stacking energy: -247.114 Base-Backbone interact. energy: -1.596 local terms energy: -296.467177 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -63.858 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -991.628307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.628307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.228307 (E_RNA) where: Base-Base interactions energy: -551.092 where: short stacking energy: -243.125 Base-Backbone interact. energy: -0.068 local terms energy: -264.068358 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -925.486280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.486280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.086280 (E_RNA) where: Base-Base interactions energy: -489.144 where: short stacking energy: -191.903 Base-Backbone interact. energy: 2.898 local terms energy: -262.840042 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -954.302192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.302192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.702192 (E_RNA) where: Base-Base interactions energy: -541.557 where: short stacking energy: -232.274 Base-Backbone interact. energy: -0.886 local terms energy: -237.259126 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1368.469996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.469996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.469996 (E_RNA) where: Base-Base interactions energy: -820.621 where: short stacking energy: -363.031 Base-Backbone interact. energy: -1.243 local terms energy: -366.606603 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -103.169 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1339.935047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.935047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.935047 (E_RNA) where: Base-Base interactions energy: -811.465 where: short stacking energy: -352.574 Base-Backbone interact. energy: -1.466 local terms energy: -347.003688 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -73.805 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -102.838 Dist. restrs. and SS energy: -180.000 (S_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: 72 Temperature: 1.000000 Total energy: -1308.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.919028 (E_RNA) where: Base-Base interactions energy: -776.765 where: short stacking energy: -335.791 Base-Backbone interact. energy: 1.192 local terms energy: -354.345988 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -77.637 flat angles P-C4'-P energy: -56.694 tors. eta vs tors. theta energy: -101.332 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1222.795399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.795399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.595399 (E_RNA) where: Base-Base interactions energy: -775.372 where: short stacking energy: -312.086 Base-Backbone interact. energy: -0.710 local terms energy: -331.513471 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -82.463 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1138.205375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.205375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.005375 (E_RNA) where: Base-Base interactions energy: -655.473 where: short stacking energy: -291.293 Base-Backbone interact. energy: 0.482 local terms energy: -305.013628 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1103.787240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.787240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.387240 (E_RNA) where: Base-Base interactions energy: -605.195 where: short stacking energy: -270.992 Base-Backbone interact. energy: -0.884 local terms energy: -321.307780 where: bonds (distance) C4'-P energy: -69.612 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -72.235 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -73.142 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1022.477793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.477793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.077793 (E_RNA) where: Base-Base interactions energy: -565.495 where: short stacking energy: -251.639 Base-Backbone interact. energy: 1.504 local terms energy: -282.086941 where: bonds (distance) C4'-P energy: -61.453 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -992.345841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.345841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.745841 (E_RNA) where: Base-Base interactions energy: -547.033 where: short stacking energy: -234.745 Base-Backbone interact. energy: -1.801 local terms energy: -268.911400 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: -174.600 (S_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: 72 Temperature: 1.300000 Total energy: -983.248921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.248921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.448921 (E_RNA) where: Base-Base interactions energy: -542.795 where: short stacking energy: -229.400 Base-Backbone interact. energy: -1.490 local terms energy: -266.163874 where: bonds (distance) C4'-P energy: -71.357 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -903.497889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.497889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.897889 (E_RNA) where: Base-Base interactions energy: -494.885 where: short stacking energy: -217.391 Base-Backbone interact. energy: 3.437 local terms energy: -237.449888 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -59.469 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1344.047021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.047021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.847021 (E_RNA) where: Base-Base interactions energy: -822.559 where: short stacking energy: -347.112 Base-Backbone interact. energy: 5.017 local terms energy: -348.305006 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -75.741 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -98.079 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1330.347599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.347599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.747599 (E_RNA) where: Base-Base interactions energy: -801.627 where: short stacking energy: -348.335 Base-Backbone interact. energy: 1.903 local terms energy: -356.023462 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -73.917 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -103.046 Dist. restrs. and SS energy: -174.600 (S_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: 73 Temperature: 1.000000 Total energy: -1306.039860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.039860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.639860 (E_RNA) where: Base-Base interactions energy: -784.379 where: short stacking energy: -327.998 Base-Backbone interact. energy: -1.481 local terms energy: -343.779986 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -98.422 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1219.987197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.987197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.187197 (E_RNA) where: Base-Base interactions energy: -781.767 where: short stacking energy: -313.218 Base-Backbone interact. energy: -0.861 local terms energy: -327.559343 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -90.430 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1128.839873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.839873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.439873 (E_RNA) where: Base-Base interactions energy: -639.562 where: short stacking energy: -299.508 Base-Backbone interact. energy: -1.140 local terms energy: -311.738043 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -65.559 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -80.499 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1094.361328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.361328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.961328 (E_RNA) where: Base-Base interactions energy: -630.607 where: short stacking energy: -274.400 Base-Backbone interact. energy: 3.529 local terms energy: -290.883935 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1023.026085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.026085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.026085 (E_RNA) where: Base-Base interactions energy: -568.555 where: short stacking energy: -254.935 Base-Backbone interact. energy: 7.993 local terms energy: -282.463881 where: bonds (distance) C4'-P energy: -64.829 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -974.175678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.175678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.775678 (E_RNA) where: Base-Base interactions energy: -527.613 where: short stacking energy: -234.124 Base-Backbone interact. energy: -0.217 local terms energy: -269.945233 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -987.838698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.838698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.838698 (E_RNA) where: Base-Base interactions energy: -544.694 where: short stacking energy: -227.561 Base-Backbone interact. energy: -1.319 local terms energy: -270.825963 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -910.307334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.307334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.107334 (E_RNA) where: Base-Base interactions energy: -521.803 where: short stacking energy: -210.699 Base-Backbone interact. energy: -1.288 local terms energy: -218.016233 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1336.827133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.827133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.827133 (E_RNA) where: Base-Base interactions energy: -809.402 where: short stacking energy: -353.678 Base-Backbone interact. energy: -0.983 local terms energy: -346.441816 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -70.680 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -100.386 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1316.030132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.030132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.630132 (E_RNA) where: Base-Base interactions energy: -794.345 where: short stacking energy: -340.348 Base-Backbone interact. energy: 1.356 local terms energy: -346.641023 where: bonds (distance) C4'-P energy: -59.085 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -78.771 flat angles P-C4'-P energy: -52.709 tors. eta vs tors. theta energy: -99.701 Dist. restrs. and SS energy: -176.400 (S_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: 74 Temperature: 1.000000 Total energy: -1301.598940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.598940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.398940 (E_RNA) where: Base-Base interactions energy: -776.397 where: short stacking energy: -336.597 Base-Backbone interact. energy: -0.486 local terms energy: -346.515883 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1223.108396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.108396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.708396 (E_RNA) where: Base-Base interactions energy: -800.270 where: short stacking energy: -321.996 Base-Backbone interact. energy: -0.292 local terms energy: -309.146077 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -94.371 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1158.228851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.228851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.828851 (E_RNA) where: Base-Base interactions energy: -650.126 where: short stacking energy: -297.311 Base-Backbone interact. energy: 0.764 local terms energy: -332.467253 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -95.964 Dist. restrs. and SS energy: -176.400 (S_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: -1138.373461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.373461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.373461 (E_RNA) where: Base-Base interactions energy: -632.001 where: short stacking energy: -296.703 Base-Backbone interact. energy: -0.431 local terms energy: -325.942291 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -88.767 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1050.126171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.126171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.126171 (E_RNA) where: Base-Base interactions energy: -574.332 where: short stacking energy: -257.154 Base-Backbone interact. energy: -0.661 local terms energy: -295.133085 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1005.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.064177 (E_RNA) where: Base-Base interactions energy: -545.482 where: short stacking energy: -244.224 Base-Backbone interact. energy: -0.496 local terms energy: -287.086473 where: bonds (distance) C4'-P energy: -62.375 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -972.076485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.076485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.676485 (E_RNA) where: Base-Base interactions energy: -521.483 where: short stacking energy: -223.380 Base-Backbone interact. energy: -1.389 local terms energy: -272.805208 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -917.608975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.608975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.008975 (E_RNA) where: Base-Base interactions energy: -502.503 where: short stacking energy: -206.050 Base-Backbone interact. energy: 3.054 local terms energy: -243.559952 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1332.204535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.204535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.204535 (E_RNA) where: Base-Base interactions energy: -795.034 where: short stacking energy: -337.056 Base-Backbone interact. energy: -1.714 local terms energy: -355.456029 where: bonds (distance) C4'-P energy: -61.158 bonds (distance) P-C4' energy: -70.204 flat angles C4'-P-C4' energy: -84.784 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -88.906 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1319.442355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.442355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.042355 (E_RNA) where: Base-Base interactions energy: -795.501 where: short stacking energy: -345.855 Base-Backbone interact. energy: 0.272 local terms energy: -347.813083 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -64.335 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -98.694 Dist. restrs. and SS energy: -176.400 (S_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: 75 Temperature: 1.000000 Total energy: -1304.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.652760 (E_RNA) where: Base-Base interactions energy: -774.762 where: short stacking energy: -316.730 Base-Backbone interact. energy: 0.125 local terms energy: -350.015446 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -74.527 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -99.230 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1215.506015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.506015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.906015 (E_RNA) where: Base-Base interactions energy: -764.244 where: short stacking energy: -321.583 Base-Backbone interact. energy: 0.084 local terms energy: -330.746685 where: bonds (distance) C4'-P energy: -65.955 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -73.350 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -86.177 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1166.691792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.691792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.491792 (E_RNA) where: Base-Base interactions energy: -662.450 where: short stacking energy: -274.729 Base-Backbone interact. energy: -0.731 local terms energy: -325.310588 where: bonds (distance) C4'-P energy: -70.427 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -70.071 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -80.840 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1171.890739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.890739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.490739 (E_RNA) where: Base-Base interactions energy: -670.835 where: short stacking energy: -307.643 Base-Backbone interact. energy: 0.029 local terms energy: -324.684713 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -68.752 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -92.714 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1056.294983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.294983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.094983 (E_RNA) where: Base-Base interactions energy: -584.566 where: short stacking energy: -264.949 Base-Backbone interact. energy: -0.952 local terms energy: -292.576887 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -66.503 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -994.417641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.417641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.017641 (E_RNA) where: Base-Base interactions energy: -558.997 where: short stacking energy: -241.282 Base-Backbone interact. energy: -1.350 local terms energy: -257.670476 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1000.477498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.477498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.077498 (E_RNA) where: Base-Base interactions energy: -551.612 where: short stacking energy: -237.962 Base-Backbone interact. energy: 0.279 local terms energy: -272.744746 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -929.611256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.611256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.211256 (E_RNA) where: Base-Base interactions energy: -503.186 where: short stacking energy: -199.498 Base-Backbone interact. energy: 3.316 local terms energy: -253.341458 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1346.395062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.395062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.395062 (E_RNA) where: Base-Base interactions energy: -799.105 where: short stacking energy: -336.425 Base-Backbone interact. energy: -1.989 local terms energy: -365.301282 where: bonds (distance) C4'-P energy: -63.718 bonds (distance) P-C4' energy: -71.799 flat angles C4'-P-C4' energy: -83.625 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -96.940 Dist. restrs. and SS energy: -180.000 (S_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: 76 Temperature: 0.950000 Total energy: -1332.432583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.432583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.232583 (E_RNA) where: Base-Base interactions energy: -806.940 where: short stacking energy: -343.415 Base-Backbone interact. energy: 1.302 local terms energy: -348.594796 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -77.314 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -100.552 Dist. restrs. and SS energy: -178.200 (S_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: 76 Temperature: 1.000000 Total energy: -1273.763651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.763651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.163651 (E_RNA) where: Base-Base interactions energy: -735.279 where: short stacking energy: -323.459 Base-Backbone interact. energy: -0.472 local terms energy: -363.412289 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -75.839 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -103.383 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1215.237476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.237476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.037476 (E_RNA) where: Base-Base interactions energy: -750.235 where: short stacking energy: -304.746 Base-Backbone interact. energy: -0.699 local terms energy: -340.103633 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1186.477836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.477836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.277836 (E_RNA) where: Base-Base interactions energy: -693.290 where: short stacking energy: -288.080 Base-Backbone interact. energy: -1.844 local terms energy: -313.143730 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -82.712 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1164.851243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.851243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.651243 (E_RNA) where: Base-Base interactions energy: -668.588 where: short stacking energy: -302.931 Base-Backbone interact. energy: 0.285 local terms energy: -318.347643 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -88.093 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1020.514684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.514684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.514684 (E_RNA) where: Base-Base interactions energy: -554.698 where: short stacking energy: -232.121 Base-Backbone interact. energy: -0.538 local terms energy: -285.278224 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -67.568 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1017.309590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.309590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.909590 (E_RNA) where: Base-Base interactions energy: -568.430 where: short stacking energy: -244.792 Base-Backbone interact. energy: 7.233 local terms energy: -279.711968 where: bonds (distance) C4'-P energy: -61.914 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -987.049902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.049902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.049902 (E_RNA) where: Base-Base interactions energy: -534.688 where: short stacking energy: -218.452 Base-Backbone interact. energy: 1.796 local terms energy: -274.157914 where: bonds (distance) C4'-P energy: -65.584 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -907.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.238256 (E_RNA) where: Base-Base interactions energy: -486.269 where: short stacking energy: -197.974 Base-Backbone interact. energy: -1.928 local terms energy: -248.041659 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1342.775461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.775461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.775461 (E_RNA) where: Base-Base interactions energy: -785.648 where: short stacking energy: -333.175 Base-Backbone interact. energy: -1.711 local terms energy: -375.416770 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -100.415 Dist. restrs. and SS energy: -180.000 (S_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: 77 Temperature: 0.950000 Total energy: -1327.587415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.587415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.387415 (E_RNA) where: Base-Base interactions energy: -794.322 where: short stacking energy: -348.183 Base-Backbone interact. energy: 2.695 local terms energy: -357.760206 where: bonds (distance) C4'-P energy: -70.146 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -76.646 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -102.299 Dist. restrs. and SS energy: -178.200 (S_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: 77 Temperature: 1.000000 Total energy: -1282.423245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.423245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.223245 (E_RNA) where: Base-Base interactions energy: -752.038 where: short stacking energy: -312.033 Base-Backbone interact. energy: 2.289 local terms energy: -354.474058 where: bonds (distance) C4'-P energy: -70.937 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -91.399 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1249.119265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.119265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.919265 (E_RNA) where: Base-Base interactions energy: -732.602 where: short stacking energy: -317.390 Base-Backbone interact. energy: 2.258 local terms energy: -340.575686 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -62.787 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -93.132 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1205.872292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.872292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.472292 (E_RNA) where: Base-Base interactions energy: -765.776 where: short stacking energy: -328.125 Base-Backbone interact. energy: 1.359 local terms energy: -319.056167 where: bonds (distance) C4'-P energy: -63.305 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -95.446 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1126.631539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.631539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.431539 (E_RNA) where: Base-Base interactions energy: -636.599 where: short stacking energy: -267.960 Base-Backbone interact. energy: -1.524 local terms energy: -310.309404 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -60.751 flat angles C4'-P-C4' energy: -70.297 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -79.710 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1015.658377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.658377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.058377 (E_RNA) where: Base-Base interactions energy: -566.149 where: short stacking energy: -249.614 Base-Backbone interact. energy: -1.865 local terms energy: -273.044039 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1028.659668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.659668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.459668 (E_RNA) where: Base-Base interactions energy: -555.777 where: short stacking energy: -245.068 Base-Backbone interact. energy: 7.847 local terms energy: -302.528947 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -982.345945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.345945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.745945 (E_RNA) where: Base-Base interactions energy: -564.353 where: short stacking energy: -256.227 Base-Backbone interact. energy: -1.497 local terms energy: -241.895386 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -909.388858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.388858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.188858 (E_RNA) where: Base-Base interactions energy: -508.621 where: short stacking energy: -208.468 Base-Backbone interact. energy: 1.508 local terms energy: -233.075571 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1346.322776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.322776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.322776 (E_RNA) where: Base-Base interactions energy: -820.958 where: short stacking energy: -343.568 Base-Backbone interact. energy: -0.991 local terms energy: -344.374002 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -95.537 Dist. restrs. and SS energy: -180.000 (S_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: 78 Temperature: 0.950000 Total energy: -1338.777790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.777790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.777790 (E_RNA) where: Base-Base interactions energy: -815.158 where: short stacking energy: -352.047 Base-Backbone interact. energy: -0.243 local terms energy: -343.377158 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -71.105 flat angles P-C4'-P energy: -52.555 tors. eta vs tors. theta energy: -101.537 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1238.999981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.999981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.799981 (E_RNA) where: Base-Base interactions energy: -731.555 where: short stacking energy: -305.680 Base-Backbone interact. energy: -0.233 local terms energy: -329.011334 where: bonds (distance) C4'-P energy: -64.282 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -86.482 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1277.507805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.507805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.107805 (E_RNA) where: Base-Base interactions energy: -755.676 where: short stacking energy: -333.289 Base-Backbone interact. energy: 1.467 local terms energy: -346.899052 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -72.242 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -99.984 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1209.058116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.058116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.458116 (E_RNA) where: Base-Base interactions energy: -760.409 where: short stacking energy: -317.038 Base-Backbone interact. energy: -0.185 local terms energy: -327.864155 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -88.805 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1140.751659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.751659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.151659 (E_RNA) where: Base-Base interactions energy: -648.068 where: short stacking energy: -281.120 Base-Backbone interact. energy: -1.547 local terms energy: -316.536348 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -71.577 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -79.156 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1023.141726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.141726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.741726 (E_RNA) where: Base-Base interactions energy: -579.409 where: short stacking energy: -265.120 Base-Backbone interact. energy: -1.369 local terms energy: -265.963486 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: -176.400 (S_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: 78 Temperature: 1.250000 Total energy: -987.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.923824 (E_RNA) where: Base-Base interactions energy: -548.756 where: short stacking energy: -237.343 Base-Backbone interact. energy: -2.188 local terms energy: -256.979424 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: -180.000 (S_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: -976.661131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.661131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.261131 (E_RNA) where: Base-Base interactions energy: -536.850 where: short stacking energy: -230.060 Base-Backbone interact. energy: -2.005 local terms energy: -261.406181 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -893.340218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.340218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.540218 (E_RNA) where: Base-Base interactions energy: -483.517 where: short stacking energy: -193.546 Base-Backbone interact. energy: -1.796 local terms energy: -244.227102 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1356.479601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.479601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.279601 (E_RNA) where: Base-Base interactions energy: -817.672 where: short stacking energy: -348.734 Base-Backbone interact. energy: 5.372 local terms energy: -365.979597 where: bonds (distance) C4'-P energy: -70.368 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -75.230 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -99.932 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1343.603175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.603175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.203175 (E_RNA) where: Base-Base interactions energy: -819.736 where: short stacking energy: -343.882 Base-Backbone interact. energy: 2.193 local terms energy: -349.659971 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -69.730 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -101.758 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1276.326976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.326976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.126976 (E_RNA) where: Base-Base interactions energy: -751.800 where: short stacking energy: -324.853 Base-Backbone interact. energy: -0.433 local terms energy: -345.894128 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -71.135 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -93.661 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1284.393480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.393480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.193480 (E_RNA) where: Base-Base interactions energy: -763.874 where: short stacking energy: -343.598 Base-Backbone interact. energy: 0.694 local terms energy: -343.012809 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -78.582 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -104.489 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1166.790027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.790027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.990027 (E_RNA) where: Base-Base interactions energy: -724.958 where: short stacking energy: -297.942 Base-Backbone interact. energy: -0.133 local terms energy: -322.898789 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1164.084266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.084266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.884266 (E_RNA) where: Base-Base interactions energy: -670.456 where: short stacking energy: -287.607 Base-Backbone interact. energy: -0.827 local terms energy: -314.601320 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -70.236 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -89.306 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1030.493681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.493681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.293681 (E_RNA) where: Base-Base interactions energy: -556.766 where: short stacking energy: -239.127 Base-Backbone interact. energy: -0.783 local terms energy: -294.745521 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1023.829619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.829619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.029619 (E_RNA) where: Base-Base interactions energy: -572.646 where: short stacking energy: -251.905 Base-Backbone interact. energy: 1.038 local terms energy: -279.421211 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: -172.800 (S_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: -998.600562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.600562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.600562 (E_RNA) where: Base-Base interactions energy: -550.466 where: short stacking energy: -225.150 Base-Backbone interact. energy: -0.116 local terms energy: -268.017901 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -908.052464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.052464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.652464 (E_RNA) where: Base-Base interactions energy: -500.285 where: short stacking energy: -203.197 Base-Backbone interact. energy: 3.026 local terms energy: -234.393472 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1335.299929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.299929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.299929 (E_RNA) where: Base-Base interactions energy: -790.001 where: short stacking energy: -344.385 Base-Backbone interact. energy: -1.483 local terms energy: -363.816096 where: bonds (distance) C4'-P energy: -59.600 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -101.000 Dist. restrs. and SS energy: -180.000 (S_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: 80 Temperature: 0.950000 Total energy: -1320.883357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.883357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.683357 (E_RNA) where: Base-Base interactions energy: -791.033 where: short stacking energy: -328.216 Base-Backbone interact. energy: -1.423 local terms energy: -350.227111 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -92.732 Dist. restrs. and SS energy: -178.200 (S_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: 80 Temperature: 1.000000 Total energy: -1316.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.253656 (E_RNA) where: Base-Base interactions energy: -782.047 where: short stacking energy: -343.774 Base-Backbone interact. energy: -0.527 local terms energy: -360.679197 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -67.464 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -104.621 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1236.157520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.157520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.157520 (E_RNA) where: Base-Base interactions energy: -703.823 where: short stacking energy: -311.157 Base-Backbone interact. energy: -0.663 local terms energy: -351.671095 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -74.463 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1176.619465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.619465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.019465 (E_RNA) where: Base-Base interactions energy: -664.678 where: short stacking energy: -279.940 Base-Backbone interact. energy: -1.179 local terms energy: -336.162461 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -84.783 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1133.114499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.114499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.314499 (E_RNA) where: Base-Base interactions energy: -705.623 where: short stacking energy: -281.549 Base-Backbone interact. energy: 1.694 local terms energy: -310.385710 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -67.283 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1034.621646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.621646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.421646 (E_RNA) where: Base-Base interactions energy: -572.065 where: short stacking energy: -241.676 Base-Backbone interact. energy: -0.530 local terms energy: -283.827190 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -996.119556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.119556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.919556 (E_RNA) where: Base-Base interactions energy: -554.528 where: short stacking energy: -236.823 Base-Backbone interact. energy: -0.977 local terms energy: -262.414851 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -973.556658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.556658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.356658 (E_RNA) where: Base-Base interactions energy: -531.873 where: short stacking energy: -229.522 Base-Backbone interact. energy: -0.861 local terms energy: -262.622435 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -63.326 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -893.370627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.370627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.770627 (E_RNA) where: Base-Base interactions energy: -490.449 where: short stacking energy: -200.857 Base-Backbone interact. energy: 0.800 local terms energy: -229.121801 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1347.996678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.996678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.996678 (E_RNA) where: Base-Base interactions energy: -813.957 where: short stacking energy: -331.827 Base-Backbone interact. energy: -1.379 local terms energy: -352.660416 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -49.821 tors. eta vs tors. theta energy: -91.181 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1325.369973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.369973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.169973 (E_RNA) where: Base-Base interactions energy: -784.769 where: short stacking energy: -345.571 Base-Backbone interact. energy: -1.207 local terms energy: -361.193673 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -71.747 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -104.698 Dist. restrs. and SS energy: -178.200 (S_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: 81 Temperature: 1.000000 Total energy: -1303.343746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.343746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.743746 (E_RNA) where: Base-Base interactions energy: -773.423 where: short stacking energy: -339.464 Base-Backbone interact. energy: 0.235 local terms energy: -355.555486 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -104.768 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1237.266646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.266646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.866646 (E_RNA) where: Base-Base interactions energy: -725.958 where: short stacking energy: -313.045 Base-Backbone interact. energy: -0.508 local terms energy: -334.400677 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -75.133 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -90.558 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1224.269085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.269085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.069085 (E_RNA) where: Base-Base interactions energy: -725.833 where: short stacking energy: -325.331 Base-Backbone interact. energy: 1.107 local terms energy: -321.343716 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -92.080 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1114.508977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.508977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.708977 (E_RNA) where: Base-Base interactions energy: -700.573 where: short stacking energy: -300.855 Base-Backbone interact. energy: -0.215 local terms energy: -294.920859 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -76.064 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1043.509394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.509394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.109394 (E_RNA) where: Base-Base interactions energy: -589.739 where: short stacking energy: -244.109 Base-Backbone interact. energy: 0.418 local terms energy: -277.788334 where: bonds (distance) C4'-P energy: -60.650 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: -176.400 (S_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: 81 Temperature: 1.250000 Total energy: -1004.226328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.226328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.026328 (E_RNA) where: Base-Base interactions energy: -538.375 where: short stacking energy: -234.897 Base-Backbone interact. energy: 0.278 local terms energy: -287.929148 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -65.187 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -994.987109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.987109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.387109 (E_RNA) where: Base-Base interactions energy: -559.940 where: short stacking energy: -234.838 Base-Backbone interact. energy: -0.757 local terms energy: -259.690258 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -902.274917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.274917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.474917 (E_RNA) where: Base-Base interactions energy: -510.057 where: short stacking energy: -213.810 Base-Backbone interact. energy: 1.264 local terms energy: -220.681158 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1336.526801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.526801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.526801 (E_RNA) where: Base-Base interactions energy: -818.748 where: short stacking energy: -337.208 Base-Backbone interact. energy: -1.500 local terms energy: -336.279045 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -68.866 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -89.275 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1321.012101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.012101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.812101 (E_RNA) where: Base-Base interactions energy: -781.325 where: short stacking energy: -351.113 Base-Backbone interact. energy: -1.330 local terms energy: -360.157070 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -70.257 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -50.020 tors. eta vs tors. theta energy: -110.347 Dist. restrs. and SS energy: -178.200 (S_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: 82 Temperature: 1.000000 Total energy: -1283.235242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.235242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.835242 (E_RNA) where: Base-Base interactions energy: -770.918 where: short stacking energy: -321.742 Base-Backbone interact. energy: 1.561 local terms energy: -337.478465 where: bonds (distance) C4'-P energy: -63.485 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1251.443015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.443015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.243015 (E_RNA) where: Base-Base interactions energy: -738.764 where: short stacking energy: -317.301 Base-Backbone interact. energy: -0.401 local terms energy: -334.078070 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -90.621 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1188.574222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.574222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.374222 (E_RNA) where: Base-Base interactions energy: -689.753 where: short stacking energy: -297.160 Base-Backbone interact. energy: 0.253 local terms energy: -320.874544 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -67.725 flat angles C4'-P-C4' energy: -69.659 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1101.175257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.175257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.375257 (E_RNA) where: Base-Base interactions energy: -671.627 where: short stacking energy: -275.130 Base-Backbone interact. energy: -0.916 local terms energy: -309.832283 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1077.842195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.842195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.642195 (E_RNA) where: Base-Base interactions energy: -603.696 where: short stacking energy: -259.510 Base-Backbone interact. energy: 2.207 local terms energy: -298.153610 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1018.807179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.807179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.207179 (E_RNA) where: Base-Base interactions energy: -566.308 where: short stacking energy: -242.054 Base-Backbone interact. energy: -0.506 local terms energy: -277.393452 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: -174.600 (S_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: -1007.944075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.944075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.744075 (E_RNA) where: Base-Base interactions energy: -562.432 where: short stacking energy: -242.484 Base-Backbone interact. energy: 0.352 local terms energy: -267.664361 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -879.276895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.276895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.476895 (E_RNA) where: Base-Base interactions energy: -478.724 where: short stacking energy: -196.271 Base-Backbone interact. energy: 2.781 local terms energy: -239.533069 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1349.195663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.195663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.995663 (E_RNA) where: Base-Base interactions energy: -826.819 where: short stacking energy: -349.352 Base-Backbone interact. energy: -0.552 local terms energy: -343.624875 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -50.105 tors. eta vs tors. theta energy: -102.176 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1317.070388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.070388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.070388 (E_RNA) where: Base-Base interactions energy: -786.610 where: short stacking energy: -345.039 Base-Backbone interact. energy: -0.912 local terms energy: -349.548348 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -78.934 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -100.175 Dist. restrs. and SS energy: -180.000 (S_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: 83 Temperature: 1.000000 Total energy: -1295.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.790551 (E_RNA) where: Base-Base interactions energy: -777.234 where: short stacking energy: -343.592 Base-Backbone interact. energy: -0.814 local terms energy: -337.742452 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -93.400 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1257.872698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.872698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.872698 (E_RNA) where: Base-Base interactions energy: -750.654 where: short stacking energy: -323.862 Base-Backbone interact. energy: 2.661 local terms energy: -329.879625 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -69.182 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -98.345 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1158.671257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.671257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.671257 (E_RNA) where: Base-Base interactions energy: -656.742 where: short stacking energy: -288.937 Base-Backbone interact. energy: -0.529 local terms energy: -321.401006 where: bonds (distance) C4'-P energy: -65.185 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -86.412 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1103.490154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.890154 (E_RNA) where: Base-Base interactions energy: -693.771 where: short stacking energy: -278.490 Base-Backbone interact. energy: 0.061 local terms energy: -289.180371 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1068.037810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.037810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.837810 (E_RNA) where: Base-Base interactions energy: -615.345 where: short stacking energy: -271.400 Base-Backbone interact. energy: 2.274 local terms energy: -276.766975 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1049.155986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.755986 (E_RNA) where: Base-Base interactions energy: -590.927 where: short stacking energy: -247.706 Base-Backbone interact. energy: -0.837 local terms energy: -280.991532 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -987.507141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.507141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.707141 (E_RNA) where: Base-Base interactions energy: -552.965 where: short stacking energy: -240.586 Base-Backbone interact. energy: -0.973 local terms energy: -260.768944 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -871.662805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.662805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.062805 (E_RNA) where: Base-Base interactions energy: -487.780 where: short stacking energy: -205.472 Base-Backbone interact. energy: -1.118 local terms energy: -217.165337 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1360.254321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.254321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.054321 (E_RNA) where: Base-Base interactions energy: -815.566 where: short stacking energy: -349.215 Base-Backbone interact. energy: -2.772 local terms energy: -363.715430 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -99.280 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1343.947759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.947759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.547759 (E_RNA) where: Base-Base interactions energy: -814.721 where: short stacking energy: -352.343 Base-Backbone interact. energy: 0.354 local terms energy: -353.180748 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -104.482 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1301.730677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.730677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.730677 (E_RNA) where: Base-Base interactions energy: -758.305 where: short stacking energy: -327.253 Base-Backbone interact. energy: -0.311 local terms energy: -363.114566 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -70.533 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -55.237 tors. eta vs tors. theta energy: -100.952 Dist. restrs. and SS energy: -180.000 (S_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: 84 Temperature: 1.050000 Total energy: -1312.221396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.221396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.221396 (E_RNA) where: Base-Base interactions energy: -792.616 where: short stacking energy: -334.334 Base-Backbone interact. energy: 0.618 local terms energy: -340.223134 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -73.102 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -99.900 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1174.769823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.769823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.369823 (E_RNA) where: Base-Base interactions energy: -659.132 where: short stacking energy: -289.225 Base-Backbone interact. energy: -0.458 local terms energy: -338.780414 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -65.715 flat angles C4'-P-C4' energy: -74.235 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -81.850 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1092.896102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.896102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.296102 (E_RNA) where: Base-Base interactions energy: -668.539 where: short stacking energy: -273.436 Base-Backbone interact. energy: 0.051 local terms energy: -303.807613 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1085.435320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.435320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.035320 (E_RNA) where: Base-Base interactions energy: -626.760 where: short stacking energy: -269.011 Base-Backbone interact. energy: -1.414 local terms energy: -280.861899 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: -176.400 (S_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: 84 Temperature: 1.250000 Total energy: -1044.760443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.760443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.160443 (E_RNA) where: Base-Base interactions energy: -604.335 where: short stacking energy: -260.163 Base-Backbone interact. energy: 1.986 local terms energy: -267.811637 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: -174.600 (S_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: 84 Temperature: 1.300000 Total energy: -990.023909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.023909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.823909 (E_RNA) where: Base-Base interactions energy: -549.367 where: short stacking energy: -239.974 Base-Backbone interact. energy: -0.568 local terms energy: -261.888844 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -906.001993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.601993 (E_RNA) where: Base-Base interactions energy: -492.886 where: short stacking energy: -202.881 Base-Backbone interact. energy: 0.375 local terms energy: -237.091181 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1353.770088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.770088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.370088 (E_RNA) where: Base-Base interactions energy: -819.997 where: short stacking energy: -331.543 Base-Backbone interact. energy: -0.948 local terms energy: -356.425076 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -69.315 flat angles C4'-P-C4' energy: -77.210 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -101.711 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1343.541441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.541441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.141441 (E_RNA) where: Base-Base interactions energy: -802.516 where: short stacking energy: -347.931 Base-Backbone interact. energy: -0.167 local terms energy: -364.458607 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -67.599 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -100.849 Dist. restrs. and SS energy: -176.400 (S_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: 85 Temperature: 1.000000 Total energy: -1292.691764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.691764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.491764 (E_RNA) where: Base-Base interactions energy: -782.721 where: short stacking energy: -334.426 Base-Backbone interact. energy: -0.336 local terms energy: -331.435335 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -94.548 Dist. restrs. and SS energy: -178.200 (S_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: 85 Temperature: 1.050000 Total energy: -1283.706634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.706634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.506634 (E_RNA) where: Base-Base interactions energy: -751.470 where: short stacking energy: -321.372 Base-Backbone interact. energy: -2.289 local terms energy: -351.747485 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -100.759 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1203.046643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.046643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.646643 (E_RNA) where: Base-Base interactions energy: -705.263 where: short stacking energy: -291.768 Base-Backbone interact. energy: -0.696 local terms energy: -320.687117 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -81.565 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1101.329834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.329834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.729834 (E_RNA) where: Base-Base interactions energy: -681.918 where: short stacking energy: -286.866 Base-Backbone interact. energy: -0.841 local terms energy: -297.971058 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1093.356177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.356177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.756177 (E_RNA) where: Base-Base interactions energy: -623.998 where: short stacking energy: -272.993 Base-Backbone interact. energy: -0.999 local terms energy: -302.758794 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1028.176696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.176696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.376696 (E_RNA) where: Base-Base interactions energy: -572.002 where: short stacking energy: -251.408 Base-Backbone interact. energy: 0.883 local terms energy: -284.257762 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -70.831 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -997.912905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.912905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.712905 (E_RNA) where: Base-Base interactions energy: -551.309 where: short stacking energy: -225.027 Base-Backbone interact. energy: 2.559 local terms energy: -279.962765 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -915.531805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.531805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.131805 (E_RNA) where: Base-Base interactions energy: -508.829 where: short stacking energy: -225.280 Base-Backbone interact. energy: 3.305 local terms energy: -242.607209 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -55.280 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1374.851918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.851918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.851918 (E_RNA) where: Base-Base interactions energy: -831.805 where: short stacking energy: -350.891 Base-Backbone interact. energy: 0.975 local terms energy: -364.021756 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -71.903 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -100.855 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1313.869531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.869531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.869531 (E_RNA) where: Base-Base interactions energy: -760.332 where: short stacking energy: -333.020 Base-Backbone interact. energy: -0.319 local terms energy: -373.217745 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -61.494 tors. eta vs tors. theta energy: -107.916 Dist. restrs. and SS energy: -180.000 (S_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: 86 Temperature: 1.000000 Total energy: -1307.781564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.781564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.781564 (E_RNA) where: Base-Base interactions energy: -771.972 where: short stacking energy: -339.056 Base-Backbone interact. energy: -0.615 local terms energy: -355.194307 where: bonds (distance) C4'-P energy: -62.662 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -80.005 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -101.521 Dist. restrs. and SS energy: -180.000 (S_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: 86 Temperature: 1.050000 Total energy: -1283.370050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.370050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.770050 (E_RNA) where: Base-Base interactions energy: -774.369 where: short stacking energy: -336.206 Base-Backbone interact. energy: -0.804 local terms energy: -333.596927 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -99.815 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1224.425404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.425404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.425404 (E_RNA) where: Base-Base interactions energy: -700.214 where: short stacking energy: -299.125 Base-Backbone interact. energy: -1.136 local terms energy: -343.075317 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -77.676 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -97.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1112.598759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.598759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.398759 (E_RNA) where: Base-Base interactions energy: -678.992 where: short stacking energy: -283.327 Base-Backbone interact. energy: -0.968 local terms energy: -308.439300 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -69.919 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -50.265 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1091.818011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.818011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.218011 (E_RNA) where: Base-Base interactions energy: -607.908 where: short stacking energy: -271.171 Base-Backbone interact. energy: -1.951 local terms energy: -307.358123 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -68.561 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1014.722158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.722158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.322158 (E_RNA) where: Base-Base interactions energy: -569.498 where: short stacking energy: -238.800 Base-Backbone interact. energy: -2.000 local terms energy: -266.823770 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -71.370 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -968.757736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.757736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.957736 (E_RNA) where: Base-Base interactions energy: -524.963 where: short stacking energy: -228.226 Base-Backbone interact. energy: -1.877 local terms energy: -269.118179 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -60.631 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -890.599271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.599271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.799271 (E_RNA) where: Base-Base interactions energy: -486.069 where: short stacking energy: -199.265 Base-Backbone interact. energy: -1.212 local terms energy: -230.518242 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1366.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.324465 (E_RNA) where: Base-Base interactions energy: -817.708 where: short stacking energy: -350.484 Base-Backbone interact. energy: -2.634 local terms energy: -365.982509 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -67.298 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -105.164 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1317.503326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.503326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.503326 (E_RNA) where: Base-Base interactions energy: -784.017 where: short stacking energy: -343.061 Base-Backbone interact. energy: -0.433 local terms energy: -353.052670 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -66.603 flat angles C4'-P-C4' energy: -77.008 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -105.852 Dist. restrs. and SS energy: -180.000 (S_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: -1322.800832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.800832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.400832 (E_RNA) where: Base-Base interactions energy: -788.011 where: short stacking energy: -364.771 Base-Backbone interact. energy: -0.544 local terms energy: -357.845399 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -75.296 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -106.769 Dist. restrs. and SS energy: -176.400 (S_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: 87 Temperature: 1.050000 Total energy: -1273.855551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.855551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.655551 (E_RNA) where: Base-Base interactions energy: -756.880 where: short stacking energy: -336.159 Base-Backbone interact. energy: 4.641 local terms energy: -343.416508 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -73.239 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -99.647 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1190.526967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.526967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.926967 (E_RNA) where: Base-Base interactions energy: -679.237 where: short stacking energy: -300.586 Base-Backbone interact. energy: -0.745 local terms energy: -335.944880 where: bonds (distance) C4'-P energy: -62.785 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -71.306 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -92.070 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1102.267542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.267542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.267542 (E_RNA) where: Base-Base interactions energy: -636.408 where: short stacking energy: -278.679 Base-Backbone interact. energy: -0.837 local terms energy: -285.022816 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1083.007960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.007960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.607960 (E_RNA) where: Base-Base interactions energy: -663.113 where: short stacking energy: -280.539 Base-Backbone interact. energy: -0.810 local terms energy: -305.685197 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1021.131817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.131817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.931817 (E_RNA) where: Base-Base interactions energy: -565.263 where: short stacking energy: -244.084 Base-Backbone interact. energy: -0.681 local terms energy: -276.987193 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -983.525964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.525964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.125964 (E_RNA) where: Base-Base interactions energy: -545.981 where: short stacking energy: -226.334 Base-Backbone interact. energy: -1.219 local terms energy: -259.926353 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -891.732488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.732488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.132488 (E_RNA) where: Base-Base interactions energy: -506.316 where: short stacking energy: -194.710 Base-Backbone interact. energy: 0.097 local terms energy: -219.913446 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1383.534861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.534861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.334861 (E_RNA) where: Base-Base interactions energy: -831.754 where: short stacking energy: -346.902 Base-Backbone interact. energy: -2.845 local terms energy: -370.735888 where: bonds (distance) C4'-P energy: -68.035 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -78.661 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -104.627 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1303.618432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.618432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.618432 (E_RNA) where: Base-Base interactions energy: -764.098 where: short stacking energy: -326.978 Base-Backbone interact. energy: -2.777 local terms energy: -356.743427 where: bonds (distance) C4'-P energy: -67.689 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -71.525 flat angles P-C4'-P energy: -55.568 tors. eta vs tors. theta energy: -102.646 Dist. restrs. and SS energy: -180.000 (S_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: -1310.594243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.594243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.394243 (E_RNA) where: Base-Base interactions energy: -767.709 where: short stacking energy: -337.934 Base-Backbone interact. energy: -1.087 local terms energy: -363.598906 where: bonds (distance) C4'-P energy: -64.067 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -57.733 tors. eta vs tors. theta energy: -98.071 Dist. restrs. and SS energy: -178.200 (S_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: 88 Temperature: 1.050000 Total energy: -1267.231709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.231709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.831709 (E_RNA) where: Base-Base interactions energy: -749.026 where: short stacking energy: -310.524 Base-Backbone interact. energy: 3.574 local terms energy: -345.380103 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -100.972 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1211.518738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.518738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.118738 (E_RNA) where: Base-Base interactions energy: -718.652 where: short stacking energy: -312.399 Base-Backbone interact. energy: -0.822 local terms energy: -315.644953 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -91.724 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1118.493041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.493041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.893041 (E_RNA) where: Base-Base interactions energy: -638.137 where: short stacking energy: -270.423 Base-Backbone interact. energy: -0.786 local terms energy: -304.970400 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -67.956 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1024.189791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.189791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.989791 (E_RNA) where: Base-Base interactions energy: -571.927 where: short stacking energy: -242.420 Base-Backbone interact. energy: -1.821 local terms energy: -272.241893 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1049.266706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.266706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.066706 (E_RNA) where: Base-Base interactions energy: -636.161 where: short stacking energy: -263.538 Base-Backbone interact. energy: 5.211 local terms energy: -303.115837 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -970.065451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.065451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.465451 (E_RNA) where: Base-Base interactions energy: -530.425 where: short stacking energy: -236.469 Base-Backbone interact. energy: -1.540 local terms energy: -263.500573 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -880.599795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.599795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.199795 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -184.713 Base-Backbone interact. energy: 1.303 local terms energy: -249.827248 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -64.839 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1397.352868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.352868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.152868 (E_RNA) where: Base-Base interactions energy: -860.297 where: short stacking energy: -354.984 Base-Backbone interact. energy: -3.107 local terms energy: -355.748103 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -76.453 flat angles P-C4'-P energy: -51.229 tors. eta vs tors. theta energy: -103.656 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1366.736735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.736735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.536735 (E_RNA) where: Base-Base interactions energy: -823.824 where: short stacking energy: -361.089 Base-Backbone interact. energy: -1.088 local terms energy: -363.624814 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -69.522 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -110.815 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1298.914502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.914502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.514502 (E_RNA) where: Base-Base interactions energy: -771.919 where: short stacking energy: -332.217 Base-Backbone interact. energy: 1.358 local terms energy: -351.953758 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -79.523 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -106.728 Dist. restrs. and SS energy: -176.400 (S_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: 89 Temperature: 1.050000 Total energy: -1277.790097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.790097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.590097 (E_RNA) where: Base-Base interactions energy: -772.468 where: short stacking energy: -338.688 Base-Backbone interact. energy: 0.506 local terms energy: -327.627855 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -94.722 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1158.033188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.033188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.833188 (E_RNA) where: Base-Base interactions energy: -653.893 where: short stacking energy: -281.257 Base-Backbone interact. energy: -1.666 local terms energy: -324.274341 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -78.467 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -77.261 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1120.201236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.201236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.201236 (E_RNA) where: Base-Base interactions energy: -650.679 where: short stacking energy: -289.459 Base-Backbone interact. energy: -1.694 local terms energy: -287.828851 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -50.362 tors. eta vs tors. theta energy: -85.486 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1023.988301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.988301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.188301 (E_RNA) where: Base-Base interactions energy: -578.581 where: short stacking energy: -261.336 Base-Backbone interact. energy: 0.124 local terms energy: -272.731802 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1043.932392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.932392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.732392 (E_RNA) where: Base-Base interactions energy: -642.782 where: short stacking energy: -269.598 Base-Backbone interact. energy: 3.171 local terms energy: -289.121596 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -79.180 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -964.241714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.241714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.641714 (E_RNA) where: Base-Base interactions energy: -525.244 where: short stacking energy: -216.854 Base-Backbone interact. energy: 0.530 local terms energy: -264.927378 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -921.057483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.057483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.857483 (E_RNA) where: Base-Base interactions energy: -495.553 where: short stacking energy: -212.554 Base-Backbone interact. energy: -0.510 local terms energy: -255.794946 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1387.059396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.059396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.659396 (E_RNA) where: Base-Base interactions energy: -838.747 where: short stacking energy: -353.249 Base-Backbone interact. energy: -1.462 local terms energy: -370.449810 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -76.916 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -106.521 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1330.833028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.833028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.433028 (E_RNA) where: Base-Base interactions energy: -784.841 where: short stacking energy: -354.767 Base-Backbone interact. energy: -1.176 local terms energy: -368.415817 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -72.265 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -108.032 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1283.285200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.285200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.285200 (E_RNA) where: Base-Base interactions energy: -762.217 where: short stacking energy: -328.607 Base-Backbone interact. energy: 0.230 local terms energy: -341.298457 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -63.425 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -102.941 Dist. restrs. and SS energy: -180.000 (S_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: 90 Temperature: 1.050000 Total energy: -1263.067912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.067912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.667912 (E_RNA) where: Base-Base interactions energy: -754.420 where: short stacking energy: -322.185 Base-Backbone interact. energy: -0.330 local terms energy: -331.918440 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1175.905536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.905536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.905536 (E_RNA) where: Base-Base interactions energy: -668.286 where: short stacking energy: -294.252 Base-Backbone interact. energy: 0.219 local terms energy: -327.839165 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -72.919 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -81.246 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1124.167305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.167305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.167305 (E_RNA) where: Base-Base interactions energy: -634.130 where: short stacking energy: -272.060 Base-Backbone interact. energy: 0.444 local terms energy: -310.481997 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1047.836334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.836334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.236334 (E_RNA) where: Base-Base interactions energy: -653.845 where: short stacking energy: -263.965 Base-Backbone interact. energy: 0.004 local terms energy: -282.395554 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1019.647078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.647078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.247078 (E_RNA) where: Base-Base interactions energy: -575.438 where: short stacking energy: -252.907 Base-Backbone interact. energy: 1.121 local terms energy: -268.930039 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -61.881 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -988.157916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.157916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.757916 (E_RNA) where: Base-Base interactions energy: -539.190 where: short stacking energy: -230.928 Base-Backbone interact. energy: -1.265 local terms energy: -271.303484 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -71.180 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -60.100 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -894.332899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.332899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.132899 (E_RNA) where: Base-Base interactions energy: -482.442 where: short stacking energy: -202.737 Base-Backbone interact. energy: -1.442 local terms energy: -241.249611 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1389.749038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.749038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.349038 (E_RNA) where: Base-Base interactions energy: -831.635 where: short stacking energy: -362.658 Base-Backbone interact. energy: -2.600 local terms energy: -379.113847 where: bonds (distance) C4'-P energy: -71.243 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -60.517 tors. eta vs tors. theta energy: -106.182 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1343.800288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.800288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.600288 (E_RNA) where: Base-Base interactions energy: -794.249 where: short stacking energy: -358.940 Base-Backbone interact. energy: -1.901 local terms energy: -369.450063 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -58.975 tors. eta vs tors. theta energy: -101.284 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1297.464596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.464596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.264596 (E_RNA) where: Base-Base interactions energy: -760.446 where: short stacking energy: -337.597 Base-Backbone interact. energy: -1.587 local terms energy: -357.231871 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -76.705 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -99.788 Dist. restrs. and SS energy: -178.200 (S_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: 91 Temperature: 1.050000 Total energy: -1264.124010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.124010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.124010 (E_RNA) where: Base-Base interactions energy: -760.515 where: short stacking energy: -330.418 Base-Backbone interact. energy: 0.912 local terms energy: -324.520657 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -95.081 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1190.067928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.067928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.867928 (E_RNA) where: Base-Base interactions energy: -680.520 where: short stacking energy: -294.636 Base-Backbone interact. energy: -0.831 local terms energy: -330.516710 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -92.478 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1086.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.505224 (E_RNA) where: Base-Base interactions energy: -652.819 where: short stacking energy: -284.322 Base-Backbone interact. energy: -0.686 local terms energy: -312.000200 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1100.432947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.432947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.232947 (E_RNA) where: Base-Base interactions energy: -617.393 where: short stacking energy: -261.567 Base-Backbone interact. energy: -1.410 local terms energy: -303.430202 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -69.673 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -79.009 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -991.186727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.186727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.986727 (E_RNA) where: Base-Base interactions energy: -554.745 where: short stacking energy: -229.855 Base-Backbone interact. energy: 0.027 local terms energy: -258.269184 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -982.693282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.693282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.493282 (E_RNA) where: Base-Base interactions energy: -555.751 where: short stacking energy: -231.879 Base-Backbone interact. energy: 4.418 local terms energy: -253.160478 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -941.873516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.873516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.073516 (E_RNA) where: Base-Base interactions energy: -504.982 where: short stacking energy: -212.257 Base-Backbone interact. energy: -1.072 local terms energy: -263.019758 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1378.061885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.061885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.861885 (E_RNA) where: Base-Base interactions energy: -827.322 where: short stacking energy: -346.878 Base-Backbone interact. energy: -2.178 local terms energy: -370.361635 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -73.250 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -100.185 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1350.800405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.800405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.800405 (E_RNA) where: Base-Base interactions energy: -789.445 where: short stacking energy: -343.262 Base-Backbone interact. energy: -0.887 local terms energy: -380.468455 where: bonds (distance) C4'-P energy: -71.168 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -58.862 tors. eta vs tors. theta energy: -108.845 Dist. restrs. and SS energy: -180.000 (S_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: 92 Temperature: 1.000000 Total energy: -1290.116671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.116671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.316671 (E_RNA) where: Base-Base interactions energy: -764.319 where: short stacking energy: -334.780 Base-Backbone interact. energy: -2.580 local terms energy: -350.417627 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -93.975 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1300.186609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.186609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.986609 (E_RNA) where: Base-Base interactions energy: -771.823 where: short stacking energy: -330.427 Base-Backbone interact. energy: -0.628 local terms energy: -349.535755 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -71.679 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -108.772 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1228.029545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.029545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.829545 (E_RNA) where: Base-Base interactions energy: -714.104 where: short stacking energy: -329.414 Base-Backbone interact. energy: -1.763 local terms energy: -333.962682 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -101.943 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1082.857651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.857651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.457651 (E_RNA) where: Base-Base interactions energy: -653.689 where: short stacking energy: -268.470 Base-Backbone interact. energy: -2.207 local terms energy: -304.561997 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1119.553001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.553001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.553001 (E_RNA) where: Base-Base interactions energy: -626.998 where: short stacking energy: -264.462 Base-Backbone interact. energy: -0.431 local terms energy: -312.124164 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: -180.000 (S_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: -1029.283121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.283121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.883121 (E_RNA) where: Base-Base interactions energy: -558.094 where: short stacking energy: -242.076 Base-Backbone interact. energy: -0.584 local terms energy: -294.205043 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -932.446972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.446972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.846972 (E_RNA) where: Base-Base interactions energy: -515.968 where: short stacking energy: -210.657 Base-Backbone interact. energy: -0.858 local terms energy: -241.020539 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: -174.600 (S_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: 92 Temperature: 1.350000 Total energy: -960.233876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.233876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.033876 (E_RNA) where: Base-Base interactions energy: -521.195 where: short stacking energy: -211.154 Base-Backbone interact. energy: 1.423 local terms energy: -262.261258 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1377.670137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.670137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.670137 (E_RNA) where: Base-Base interactions energy: -831.172 where: short stacking energy: -361.748 Base-Backbone interact. energy: -1.364 local terms energy: -365.134012 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -47.879 tors. eta vs tors. theta energy: -103.724 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1359.966059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.966059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.566059 (E_RNA) where: Base-Base interactions energy: -814.256 where: short stacking energy: -356.114 Base-Backbone interact. energy: -1.881 local terms energy: -367.428947 where: bonds (distance) C4'-P energy: -67.997 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -57.793 tors. eta vs tors. theta energy: -107.451 Dist. restrs. and SS energy: -176.400 (S_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: 93 Temperature: 1.000000 Total energy: -1288.189420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.189420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.389420 (E_RNA) where: Base-Base interactions energy: -760.301 where: short stacking energy: -324.570 Base-Backbone interact. energy: -3.351 local terms energy: -351.737056 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -96.989 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1273.214127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.214127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.214127 (E_RNA) where: Base-Base interactions energy: -758.482 where: short stacking energy: -332.408 Base-Backbone interact. energy: 0.511 local terms energy: -335.243093 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -70.634 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -102.732 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1238.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.904359 (E_RNA) where: Base-Base interactions energy: -720.140 where: short stacking energy: -301.189 Base-Backbone interact. energy: -0.262 local terms energy: -339.502770 where: bonds (distance) C4'-P energy: -66.689 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -70.878 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -95.685 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1157.198307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.198307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.998307 (E_RNA) where: Base-Base interactions energy: -675.372 where: short stacking energy: -293.456 Base-Backbone interact. energy: -1.537 local terms energy: -302.089041 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1066.756031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.756031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.356031 (E_RNA) where: Base-Base interactions energy: -668.468 where: short stacking energy: -291.084 Base-Backbone interact. energy: 1.732 local terms energy: -277.619346 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: -122.400 (S_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: -998.976011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.976011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.576011 (E_RNA) where: Base-Base interactions energy: -550.502 where: short stacking energy: -245.673 Base-Backbone interact. energy: -1.105 local terms energy: -270.969193 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -958.666491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.666491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.466491 (E_RNA) where: Base-Base interactions energy: -534.617 where: short stacking energy: -215.979 Base-Backbone interact. energy: -1.301 local terms energy: -253.548297 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: -169.200 (S_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: 93 Temperature: 1.350000 Total energy: -956.419284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.419284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.419284 (E_RNA) where: Base-Base interactions energy: -519.294 where: short stacking energy: -221.478 Base-Backbone interact. energy: -0.584 local terms energy: -256.541299 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -180.000 (S_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: 94 Temperature: 0.900000 Total energy: -1367.189410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.189410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.189410 (E_RNA) where: Base-Base interactions energy: -814.593 where: short stacking energy: -367.911 Base-Backbone interact. energy: -0.555 local terms energy: -372.041569 where: bonds (distance) C4'-P energy: -69.204 bonds (distance) P-C4' energy: -65.363 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -107.893 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1331.479576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.479576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.279576 (E_RNA) where: Base-Base interactions energy: -800.034 where: short stacking energy: -337.327 Base-Backbone interact. energy: -2.744 local terms energy: -350.501422 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -100.389 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1304.420785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.420785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.020785 (E_RNA) where: Base-Base interactions energy: -791.665 where: short stacking energy: -343.348 Base-Backbone interact. energy: -0.716 local terms energy: -335.639521 where: bonds (distance) C4'-P energy: -68.127 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -109.490 Dist. restrs. and SS energy: -176.400 (S_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: 94 Temperature: 1.050000 Total energy: -1285.606170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.606170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.406170 (E_RNA) where: Base-Base interactions energy: -764.198 where: short stacking energy: -329.024 Base-Backbone interact. energy: -1.473 local terms energy: -341.735371 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -93.824 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1224.495716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.495716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.295716 (E_RNA) where: Base-Base interactions energy: -701.859 where: short stacking energy: -303.525 Base-Backbone interact. energy: -0.740 local terms energy: -343.696561 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -60.890 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -98.267 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1135.649417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.649417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.249417 (E_RNA) where: Base-Base interactions energy: -661.578 where: short stacking energy: -277.622 Base-Backbone interact. energy: -0.213 local terms energy: -297.458240 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -78.512 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1081.588012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.588012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.588012 (E_RNA) where: Base-Base interactions energy: -671.256 where: short stacking energy: -277.469 Base-Backbone interact. energy: -1.033 local terms energy: -292.299438 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: -117.000 (S_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: -986.804864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.804864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.204864 (E_RNA) where: Base-Base interactions energy: -544.045 where: short stacking energy: -232.920 Base-Backbone interact. energy: 1.359 local terms energy: -269.518609 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: -174.600 (S_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: -987.389471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.389471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.789471 (E_RNA) where: Base-Base interactions energy: -541.478 where: short stacking energy: -235.037 Base-Backbone interact. energy: 1.711 local terms energy: -273.022096 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -943.126729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.126729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.126729 (E_RNA) where: Base-Base interactions energy: -531.532 where: short stacking energy: -235.472 Base-Backbone interact. energy: 2.469 local terms energy: -243.063498 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -66.886 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: -171.000 (S_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: 95 Temperature: 0.900000 Total energy: -1372.585231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.585231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.585231 (E_RNA) where: Base-Base interactions energy: -807.409 where: short stacking energy: -342.486 Base-Backbone interact. energy: 0.820 local terms energy: -385.996047 where: bonds (distance) C4'-P energy: -67.307 bonds (distance) P-C4' energy: -79.764 flat angles C4'-P-C4' energy: -75.789 flat angles P-C4'-P energy: -54.650 tors. eta vs tors. theta energy: -108.487 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1332.567374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.567374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.367374 (E_RNA) where: Base-Base interactions energy: -796.464 where: short stacking energy: -355.312 Base-Backbone interact. energy: -0.221 local terms energy: -357.682421 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -110.120 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1283.830767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.830767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.630767 (E_RNA) where: Base-Base interactions energy: -766.127 where: short stacking energy: -318.974 Base-Backbone interact. energy: -0.346 local terms energy: -339.157515 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -94.331 Dist. restrs. and SS energy: -178.200 (S_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: 95 Temperature: 1.050000 Total energy: -1270.798609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.798609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.198609 (E_RNA) where: Base-Base interactions energy: -775.094 where: short stacking energy: -326.489 Base-Backbone interact. energy: -1.828 local terms energy: -319.275916 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -87.356 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1197.143959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.743959 (E_RNA) where: Base-Base interactions energy: -690.944 where: short stacking energy: -309.532 Base-Backbone interact. energy: 4.637 local terms energy: -334.436545 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -72.229 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -96.274 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1103.768848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.768848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.768848 (E_RNA) where: Base-Base interactions energy: -630.306 where: short stacking energy: -258.280 Base-Backbone interact. energy: 0.874 local terms energy: -294.337324 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1099.355487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.355487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.755487 (E_RNA) where: Base-Base interactions energy: -686.908 where: short stacking energy: -300.258 Base-Backbone interact. energy: -1.544 local terms energy: -299.303504 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -81.926 Dist. restrs. and SS energy: -111.600 (S_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: -990.971085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.971085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.571085 (E_RNA) where: Base-Base interactions energy: -547.366 where: short stacking energy: -234.466 Base-Backbone interact. energy: -1.294 local terms energy: -265.911402 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -973.234127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.234127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.434127 (E_RNA) where: Base-Base interactions energy: -534.985 where: short stacking energy: -234.137 Base-Backbone interact. energy: -0.433 local terms energy: -265.016469 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -959.955262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.955262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.955262 (E_RNA) where: Base-Base interactions energy: -538.165 where: short stacking energy: -224.941 Base-Backbone interact. energy: 1.551 local terms energy: -252.341474 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: -171.000 (S_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: 96 Temperature: 0.900000 Total energy: -1377.594387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.594387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.594387 (E_RNA) where: Base-Base interactions energy: -827.046 where: short stacking energy: -354.485 Base-Backbone interact. energy: -0.467 local terms energy: -370.081830 where: bonds (distance) C4'-P energy: -69.769 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -76.608 flat angles P-C4'-P energy: -58.160 tors. eta vs tors. theta energy: -98.101 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1313.299412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.299412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.299412 (E_RNA) where: Base-Base interactions energy: -764.301 where: short stacking energy: -341.967 Base-Backbone interact. energy: -0.581 local terms energy: -368.416877 where: bonds (distance) C4'-P energy: -64.892 bonds (distance) P-C4' energy: -68.911 flat angles C4'-P-C4' energy: -76.754 flat angles P-C4'-P energy: -57.335 tors. eta vs tors. theta energy: -100.525 Dist. restrs. and SS energy: -180.000 (S_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: 96 Temperature: 1.000000 Total energy: -1311.402211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.402211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.202211 (E_RNA) where: Base-Base interactions energy: -781.216 where: short stacking energy: -327.973 Base-Backbone interact. energy: -1.328 local terms energy: -350.657980 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -52.909 tors. eta vs tors. theta energy: -95.695 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1283.542535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.542535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.542535 (E_RNA) where: Base-Base interactions energy: -770.098 where: short stacking energy: -329.492 Base-Backbone interact. energy: -1.113 local terms energy: -332.331071 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -72.722 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -98.869 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1223.005720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.005720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.605720 (E_RNA) where: Base-Base interactions energy: -715.297 where: short stacking energy: -303.342 Base-Backbone interact. energy: -0.683 local terms energy: -330.626360 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -99.177 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1142.069013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.069013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.869013 (E_RNA) where: Base-Base interactions energy: -650.275 where: short stacking energy: -257.651 Base-Backbone interact. energy: -1.102 local terms energy: -312.492059 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -55.950 tors. eta vs tors. theta energy: -71.327 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1048.049575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.049575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.449575 (E_RNA) where: Base-Base interactions energy: -632.262 where: short stacking energy: -268.136 Base-Backbone interact. energy: 0.436 local terms energy: -304.623581 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -62.176 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: -111.600 (S_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: -996.308761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.308761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.308761 (E_RNA) where: Base-Base interactions energy: -561.172 where: short stacking energy: -254.065 Base-Backbone interact. energy: -0.955 local terms energy: -263.181776 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1016.282006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.282006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.282006 (E_RNA) where: Base-Base interactions energy: -556.658 where: short stacking energy: -248.914 Base-Backbone interact. energy: -0.959 local terms energy: -278.664654 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: -180.000 (S_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: -965.340318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.340318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.140318 (E_RNA) where: Base-Base interactions energy: -547.236 where: short stacking energy: -228.002 Base-Backbone interact. energy: -0.257 local terms energy: -239.647893 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1390.076339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.076339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.076339 (E_RNA) where: Base-Base interactions energy: -831.080 where: short stacking energy: -362.256 Base-Backbone interact. energy: -1.559 local terms energy: -377.436444 where: bonds (distance) C4'-P energy: -67.562 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -59.080 tors. eta vs tors. theta energy: -107.161 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1335.571350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.571350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.371350 (E_RNA) where: Base-Base interactions energy: -794.719 where: short stacking energy: -342.903 Base-Backbone interact. energy: -0.456 local terms energy: -362.196083 where: bonds (distance) C4'-P energy: -64.918 bonds (distance) P-C4' energy: -69.169 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -107.278 Dist. restrs. and SS energy: -178.200 (S_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: 97 Temperature: 1.000000 Total energy: -1288.686705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.686705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.486705 (E_RNA) where: Base-Base interactions energy: -765.329 where: short stacking energy: -328.724 Base-Backbone interact. energy: -0.923 local terms energy: -344.234715 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -97.181 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1274.825437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.825437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.625437 (E_RNA) where: Base-Base interactions energy: -756.277 where: short stacking energy: -323.330 Base-Backbone interact. energy: 0.148 local terms energy: -340.495539 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -71.004 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -95.870 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1202.884472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.884472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.484472 (E_RNA) where: Base-Base interactions energy: -718.130 where: short stacking energy: -301.399 Base-Backbone interact. energy: -1.940 local terms energy: -306.414210 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1147.895303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.895303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.695303 (E_RNA) where: Base-Base interactions energy: -654.121 where: short stacking energy: -256.411 Base-Backbone interact. energy: -1.281 local terms energy: -314.293140 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1080.404079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.404079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.804079 (E_RNA) where: Base-Base interactions energy: -651.294 where: short stacking energy: -281.891 Base-Backbone interact. energy: -0.894 local terms energy: -307.616124 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: -120.600 (S_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: -1013.041297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.041297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.441297 (E_RNA) where: Base-Base interactions energy: -568.593 where: short stacking energy: -251.356 Base-Backbone interact. energy: -0.802 local terms energy: -269.046125 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -994.002237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.002237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.202237 (E_RNA) where: Base-Base interactions energy: -546.270 where: short stacking energy: -226.725 Base-Backbone interact. energy: 1.055 local terms energy: -275.986853 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -66.256 Dist. restrs. and SS energy: -172.800 (S_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: -957.173509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.173509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.773509 (E_RNA) where: Base-Base interactions energy: -532.793 where: short stacking energy: -224.023 Base-Backbone interact. energy: -0.984 local terms energy: -246.996418 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: -176.400 (S_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: 98 Temperature: 0.900000 Total energy: -1378.242297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.242297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.242297 (E_RNA) where: Base-Base interactions energy: -833.532 where: short stacking energy: -360.034 Base-Backbone interact. energy: -1.496 local terms energy: -363.213999 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -64.246 flat angles C4'-P-C4' energy: -76.982 flat angles P-C4'-P energy: -52.911 tors. eta vs tors. theta energy: -108.171 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1325.407103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.407103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.407103 (E_RNA) where: Base-Base interactions energy: -786.589 where: short stacking energy: -330.004 Base-Backbone interact. energy: -0.341 local terms energy: -358.476912 where: bonds (distance) C4'-P energy: -58.959 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -80.000 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -97.888 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1315.888249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.888249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.488249 (E_RNA) where: Base-Base interactions energy: -784.899 where: short stacking energy: -347.072 Base-Backbone interact. energy: -0.266 local terms energy: -354.323304 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -69.053 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -103.865 Dist. restrs. and SS energy: -176.400 (S_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: 98 Temperature: 1.050000 Total energy: -1279.886248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.886248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.886248 (E_RNA) where: Base-Base interactions energy: -762.111 where: short stacking energy: -323.978 Base-Backbone interact. energy: 0.354 local terms energy: -338.129118 where: bonds (distance) C4'-P energy: -64.938 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -77.436 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -93.968 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1185.353723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.353723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.953723 (E_RNA) where: Base-Base interactions energy: -690.410 where: short stacking energy: -284.702 Base-Backbone interact. energy: -0.982 local terms energy: -317.561858 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -74.468 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1171.856087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.856087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.256087 (E_RNA) where: Base-Base interactions energy: -693.465 where: short stacking energy: -283.038 Base-Backbone interact. energy: 0.080 local terms energy: -303.870810 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -77.146 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1016.960595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.960595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.160595 (E_RNA) where: Base-Base interactions energy: -541.107 where: short stacking energy: -234.592 Base-Backbone interact. energy: 2.576 local terms energy: -305.628741 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1027.106421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.106421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.106421 (E_RNA) where: Base-Base interactions energy: -616.997 where: short stacking energy: -248.039 Base-Backbone interact. energy: -1.255 local terms energy: -291.854449 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -966.699275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.699275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.499275 (E_RNA) where: Base-Base interactions energy: -551.255 where: short stacking energy: -227.914 Base-Backbone interact. energy: 0.793 local terms energy: -238.037336 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: -178.200 (S_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: 98 Temperature: 1.350000 Total energy: -972.528526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.528526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.528526 (E_RNA) where: Base-Base interactions energy: -545.793 where: short stacking energy: -221.499 Base-Backbone interact. energy: -0.930 local terms energy: -245.805675 where: bonds (distance) C4'-P energy: -59.903 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: -180.000 (S_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: 99 Temperature: 0.900000 Total energy: -1378.436413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.436413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.036413 (E_RNA) where: Base-Base interactions energy: -829.308 where: short stacking energy: -362.449 Base-Backbone interact. energy: -1.569 local terms energy: -371.159252 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -70.732 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -105.920 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1326.242154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.242154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.242154 (E_RNA) where: Base-Base interactions energy: -807.276 where: short stacking energy: -335.829 Base-Backbone interact. energy: -0.868 local terms energy: -338.098296 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -77.798 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -98.822 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1300.996460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.996460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.796460 (E_RNA) where: Base-Base interactions energy: -763.226 where: short stacking energy: -332.820 Base-Backbone interact. energy: -1.283 local terms energy: -358.287527 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -57.276 tors. eta vs tors. theta energy: -103.091 Dist. restrs. and SS energy: -178.200 (S_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: 99 Temperature: 1.050000 Total energy: -1274.664220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.664220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.264220 (E_RNA) where: Base-Base interactions energy: -772.354 where: short stacking energy: -331.656 Base-Backbone interact. energy: -0.628 local terms energy: -325.282484 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1199.663738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.663738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.663738 (E_RNA) where: Base-Base interactions energy: -691.612 where: short stacking energy: -291.225 Base-Backbone interact. energy: -0.848 local terms energy: -327.203580 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1145.162048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.162048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.962048 (E_RNA) where: Base-Base interactions energy: -640.180 where: short stacking energy: -279.972 Base-Backbone interact. energy: -0.336 local terms energy: -326.446067 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -82.590 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1034.669334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.669334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.669334 (E_RNA) where: Base-Base interactions energy: -574.527 where: short stacking energy: -257.422 Base-Backbone interact. energy: 0.092 local terms energy: -280.234624 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1048.463260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.463260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.063260 (E_RNA) where: Base-Base interactions energy: -636.386 where: short stacking energy: -260.178 Base-Backbone interact. energy: 0.952 local terms energy: -299.629371 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -80.982 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -968.259612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.259612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.059612 (E_RNA) where: Base-Base interactions energy: -520.662 where: short stacking energy: -226.246 Base-Backbone interact. energy: 2.445 local terms energy: -271.841987 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -64.766 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: -178.200 (S_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: 99 Temperature: 1.350000 Total energy: -965.503004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.503004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.103004 (E_RNA) where: Base-Base interactions energy: -528.497 where: short stacking energy: -228.871 Base-Backbone interact. energy: -0.682 local terms energy: -259.924575 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -176.400 (S_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: 100 Temperature: 0.900000 Total energy: -1406.929317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.929317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.929317 (E_RNA) where: Base-Base interactions energy: -850.255 where: short stacking energy: -374.163 Base-Backbone interact. energy: -0.615 local terms energy: -376.058855 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -56.950 tors. eta vs tors. theta energy: -112.477 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1343.910274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.910274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.910274 (E_RNA) where: Base-Base interactions energy: -814.314 where: short stacking energy: -340.535 Base-Backbone interact. energy: -1.984 local terms energy: -347.612062 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -70.466 flat angles C4'-P-C4' energy: -77.229 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -94.440 Dist. restrs. and SS energy: -180.000 (S_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: 100 Temperature: 1.000000 Total energy: -1301.687740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.687740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.687740 (E_RNA) where: Base-Base interactions energy: -781.759 where: short stacking energy: -347.588 Base-Backbone interact. energy: 1.588 local terms energy: -341.516512 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -95.854 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1305.854111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.854111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.854111 (E_RNA) where: Base-Base interactions energy: -784.725 where: short stacking energy: -341.915 Base-Backbone interact. energy: -0.202 local terms energy: -340.927495 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -106.568 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1139.957988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.957988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.957988 (E_RNA) where: Base-Base interactions energy: -647.519 where: short stacking energy: -296.275 Base-Backbone interact. energy: 2.174 local terms energy: -323.613606 where: bonds (distance) C4'-P energy: -66.597 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1165.486212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.486212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.286212 (E_RNA) where: Base-Base interactions energy: -664.714 where: short stacking energy: -289.511 Base-Backbone interact. energy: -1.195 local terms energy: -321.377946 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1068.056584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.056584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.256584 (E_RNA) where: Base-Base interactions energy: -673.367 where: short stacking energy: -276.353 Base-Backbone interact. energy: -0.177 local terms energy: -275.712535 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: -118.800 (S_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: -1018.818218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.818218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.618218 (E_RNA) where: Base-Base interactions energy: -558.742 where: short stacking energy: -242.836 Base-Backbone interact. energy: -0.914 local terms energy: -280.962777 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -977.852554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.852554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.452554 (E_RNA) where: Base-Base interactions energy: -537.582 where: short stacking energy: -226.414 Base-Backbone interact. energy: -0.936 local terms energy: -262.933889 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -63.192 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -959.255740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.255740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.455740 (E_RNA) where: Base-Base interactions energy: -533.115 where: short stacking energy: -220.683 Base-Backbone interact. energy: -0.429 local terms energy: -252.911843 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -172.800 (S_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: 101 Temperature: 0.900000 Total energy: -1415.219382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.219382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.819382 (E_RNA) where: Base-Base interactions energy: -862.032 where: short stacking energy: -357.352 Base-Backbone interact. energy: 3.338 local terms energy: -380.124910 where: bonds (distance) C4'-P energy: -75.016 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -82.628 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -106.140 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1313.208302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.208302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.008302 (E_RNA) where: Base-Base interactions energy: -782.857 where: short stacking energy: -344.022 Base-Backbone interact. energy: -1.116 local terms energy: -351.035228 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -98.665 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1316.605251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.605251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.405251 (E_RNA) where: Base-Base interactions energy: -792.421 where: short stacking energy: -348.833 Base-Backbone interact. energy: -0.737 local terms energy: -345.247272 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -76.032 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -98.655 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1274.074227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.074227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.674227 (E_RNA) where: Base-Base interactions energy: -745.266 where: short stacking energy: -329.468 Base-Backbone interact. energy: -0.739 local terms energy: -351.669809 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -104.173 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1150.091644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.091644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.091644 (E_RNA) where: Base-Base interactions energy: -637.698 where: short stacking energy: -281.029 Base-Backbone interact. energy: -0.396 local terms energy: -331.997239 where: bonds (distance) C4'-P energy: -71.826 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -55.151 tors. eta vs tors. theta energy: -79.232 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1147.674858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.674858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.674858 (E_RNA) where: Base-Base interactions energy: -667.700 where: short stacking energy: -291.217 Base-Backbone interact. energy: 0.639 local terms energy: -300.613598 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1052.769612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.769612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.169612 (E_RNA) where: Base-Base interactions energy: -644.481 where: short stacking energy: -261.241 Base-Backbone interact. energy: -1.051 local terms energy: -286.638378 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1020.698204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.698204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.898204 (E_RNA) where: Base-Base interactions energy: -562.769 where: short stacking energy: -236.950 Base-Backbone interact. energy: -0.590 local terms energy: -284.539861 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -67.733 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -973.700088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.700088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.300088 (E_RNA) where: Base-Base interactions energy: -540.173 where: short stacking energy: -235.785 Base-Backbone interact. energy: -1.127 local terms energy: -256.000087 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -962.816863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.816863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.416863 (E_RNA) where: Base-Base interactions energy: -542.730 where: short stacking energy: -222.541 Base-Backbone interact. energy: -1.483 local terms energy: -242.203934 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: -176.400 (S_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: 102 Temperature: 0.900000 Total energy: -1427.647152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.647152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.447152 (E_RNA) where: Base-Base interactions energy: -857.640 where: short stacking energy: -372.521 Base-Backbone interact. energy: -3.709 local terms energy: -388.098122 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -83.152 flat angles P-C4'-P energy: -61.447 tors. eta vs tors. theta energy: -117.430 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1307.747892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.747892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.347892 (E_RNA) where: Base-Base interactions energy: -776.764 where: short stacking energy: -328.361 Base-Backbone interact. energy: -0.182 local terms energy: -354.402072 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -100.388 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1307.193703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.193703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.193703 (E_RNA) where: Base-Base interactions energy: -778.676 where: short stacking energy: -336.228 Base-Backbone interact. energy: -1.310 local terms energy: -347.207555 where: bonds (distance) C4'-P energy: -64.851 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -76.429 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -105.334 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1288.418458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.418458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.418458 (E_RNA) where: Base-Base interactions energy: -777.052 where: short stacking energy: -333.239 Base-Backbone interact. energy: 2.612 local terms energy: -333.979056 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -71.520 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -89.787 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1166.278356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.278356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.478356 (E_RNA) where: Base-Base interactions energy: -686.163 where: short stacking energy: -284.628 Base-Backbone interact. energy: -1.092 local terms energy: -306.222994 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -83.487 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1139.426434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.426434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.826434 (E_RNA) where: Base-Base interactions energy: -658.568 where: short stacking energy: -280.775 Base-Backbone interact. energy: -0.101 local terms energy: -306.157174 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -83.134 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1066.184900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.184900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.784900 (E_RNA) where: Base-Base interactions energy: -658.202 where: short stacking energy: -282.117 Base-Backbone interact. energy: -0.426 local terms energy: -285.156400 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -70.899 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -998.860294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.860294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.460294 (E_RNA) where: Base-Base interactions energy: -564.393 where: short stacking energy: -249.851 Base-Backbone interact. energy: -0.252 local terms energy: -257.815176 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -961.397040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.397040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.997040 (E_RNA) where: Base-Base interactions energy: -523.536 where: short stacking energy: -216.918 Base-Backbone interact. energy: -1.983 local terms energy: -259.478490 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -961.786892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.786892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.386892 (E_RNA) where: Base-Base interactions energy: -539.252 where: short stacking energy: -239.036 Base-Backbone interact. energy: 3.911 local terms energy: -250.046114 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: -176.400 (S_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: 103 Temperature: 0.900000 Total energy: -1404.906047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.906047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.906047 (E_RNA) where: Base-Base interactions energy: -845.103 where: short stacking energy: -368.234 Base-Backbone interact. energy: -0.536 local terms energy: -379.267085 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -72.362 flat angles C4'-P-C4' energy: -75.727 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -113.773 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1359.610258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.610258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.610258 (E_RNA) where: Base-Base interactions energy: -812.791 where: short stacking energy: -363.995 Base-Backbone interact. energy: 0.255 local terms energy: -367.074552 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -69.045 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -56.709 tors. eta vs tors. theta energy: -114.647 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1303.640589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.640589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.640589 (E_RNA) where: Base-Base interactions energy: -773.794 where: short stacking energy: -332.701 Base-Backbone interact. energy: -0.951 local terms energy: -348.895664 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -69.876 flat angles C4'-P-C4' energy: -72.136 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -97.176 Dist. restrs. and SS energy: -180.000 (S_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: 103 Temperature: 1.050000 Total energy: -1247.234093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.234093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.234093 (E_RNA) where: Base-Base interactions energy: -747.030 where: short stacking energy: -310.718 Base-Backbone interact. energy: 1.428 local terms energy: -321.632667 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -94.290 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1199.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.405102 (E_RNA) where: Base-Base interactions energy: -687.364 where: short stacking energy: -310.026 Base-Backbone interact. energy: -0.319 local terms energy: -331.722126 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -69.789 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -89.772 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1114.220745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.220745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.020745 (E_RNA) where: Base-Base interactions energy: -678.189 where: short stacking energy: -283.567 Base-Backbone interact. energy: -1.284 local terms energy: -319.547163 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -92.083 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1124.553952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.553952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.953952 (E_RNA) where: Base-Base interactions energy: -646.751 where: short stacking energy: -282.786 Base-Backbone interact. energy: 1.861 local terms energy: -305.064204 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -999.539665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.539665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.139665 (E_RNA) where: Base-Base interactions energy: -542.562 where: short stacking energy: -240.758 Base-Backbone interact. energy: -0.422 local terms energy: -280.155689 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -974.247168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.247168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.847168 (E_RNA) where: Base-Base interactions energy: -552.899 where: short stacking energy: -240.425 Base-Backbone interact. energy: 0.187 local terms energy: -245.135948 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -972.878411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.478411 (E_RNA) where: Base-Base interactions energy: -561.414 where: short stacking energy: -241.540 Base-Backbone interact. energy: -0.710 local terms energy: -234.354142 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: -176.400 (S_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: 104 Temperature: 0.900000 Total energy: -1406.079386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.079386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.879386 (E_RNA) where: Base-Base interactions energy: -850.982 where: short stacking energy: -369.511 Base-Backbone interact. energy: -1.582 local terms energy: -375.315307 where: bonds (distance) C4'-P energy: -64.940 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -80.792 flat angles P-C4'-P energy: -60.738 tors. eta vs tors. theta energy: -107.746 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1330.585153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.585153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.585153 (E_RNA) where: Base-Base interactions energy: -780.359 where: short stacking energy: -345.401 Base-Backbone interact. energy: -0.063 local terms energy: -370.163250 where: bonds (distance) C4'-P energy: -74.654 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -79.118 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -106.141 Dist. restrs. and SS energy: -180.000 (S_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: 104 Temperature: 1.000000 Total energy: -1272.214602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.214602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.014602 (E_RNA) where: Base-Base interactions energy: -770.995 where: short stacking energy: -331.335 Base-Backbone interact. energy: -1.737 local terms energy: -321.282901 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -90.002 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1263.521147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.521147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.121147 (E_RNA) where: Base-Base interactions energy: -757.958 where: short stacking energy: -318.050 Base-Backbone interact. energy: 0.734 local terms energy: -329.896856 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -93.137 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1180.030482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.030482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.830482 (E_RNA) where: Base-Base interactions energy: -673.741 where: short stacking energy: -280.513 Base-Backbone interact. energy: -0.322 local terms energy: -327.767135 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -71.657 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -81.455 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1118.171972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.171972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.771972 (E_RNA) where: Base-Base interactions energy: -690.487 where: short stacking energy: -288.869 Base-Backbone interact. energy: -0.859 local terms energy: -304.426679 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1135.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.966132 (E_RNA) where: Base-Base interactions energy: -640.606 where: short stacking energy: -290.289 Base-Backbone interact. energy: -0.903 local terms energy: -315.456824 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -89.108 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1002.966412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.966412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.366412 (E_RNA) where: Base-Base interactions energy: -556.426 where: short stacking energy: -232.341 Base-Backbone interact. energy: -0.517 local terms energy: -271.424126 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -53.775 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -973.374659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.374659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.974659 (E_RNA) where: Base-Base interactions energy: -546.806 where: short stacking energy: -220.304 Base-Backbone interact. energy: 5.008 local terms energy: -255.176790 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -963.410830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.410830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.010830 (E_RNA) where: Base-Base interactions energy: -535.516 where: short stacking energy: -231.117 Base-Backbone interact. energy: 0.874 local terms energy: -252.368482 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: -176.400 (S_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: 105 Temperature: 0.900000 Total energy: -1402.264627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.264627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.864627 (E_RNA) where: Base-Base interactions energy: -850.591 where: short stacking energy: -362.217 Base-Backbone interact. energy: -1.265 local terms energy: -374.008311 where: bonds (distance) C4'-P energy: -64.032 bonds (distance) P-C4' energy: -72.994 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -108.800 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1325.226953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.226953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.226953 (E_RNA) where: Base-Base interactions energy: -801.455 where: short stacking energy: -334.039 Base-Backbone interact. energy: -0.329 local terms energy: -343.443260 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -100.329 Dist. restrs. and SS energy: -180.000 (S_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: 105 Temperature: 1.000000 Total energy: -1281.033978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.033978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.833978 (E_RNA) where: Base-Base interactions energy: -771.725 where: short stacking energy: -330.328 Base-Backbone interact. energy: 0.530 local terms energy: -331.639357 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -92.913 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1274.688847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.888847 (E_RNA) where: Base-Base interactions energy: -765.718 where: short stacking energy: -335.034 Base-Backbone interact. energy: -1.448 local terms energy: -334.722809 where: bonds (distance) C4'-P energy: -63.905 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -52.915 tors. eta vs tors. theta energy: -91.955 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1204.921668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.921668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.921668 (E_RNA) where: Base-Base interactions energy: -699.791 where: short stacking energy: -317.937 Base-Backbone interact. energy: -0.583 local terms energy: -333.547157 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -66.250 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -92.241 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1177.193559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.193559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.793559 (E_RNA) where: Base-Base interactions energy: -672.140 where: short stacking energy: -304.101 Base-Backbone interact. energy: -0.622 local terms energy: -328.031907 where: bonds (distance) C4'-P energy: -64.588 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -55.681 tors. eta vs tors. theta energy: -89.523 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1106.850330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.850330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.450330 (E_RNA) where: Base-Base interactions energy: -679.872 where: short stacking energy: -295.725 Base-Backbone interact. energy: -1.118 local terms energy: -303.460660 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -76.367 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -74.901 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1007.333895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.333895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.333895 (E_RNA) where: Base-Base interactions energy: -553.682 where: short stacking energy: -237.343 Base-Backbone interact. energy: 1.979 local terms energy: -275.630875 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -985.767131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.767131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.367131 (E_RNA) where: Base-Base interactions energy: -556.869 where: short stacking energy: -242.770 Base-Backbone interact. energy: -0.672 local terms energy: -251.826654 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -966.339184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.339184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.739184 (E_RNA) where: Base-Base interactions energy: -539.228 where: short stacking energy: -235.830 Base-Backbone interact. energy: -0.758 local terms energy: -260.753725 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: -165.600 (S_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: 106 Temperature: 0.900000 Total energy: -1429.332491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.332491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.332491 (E_RNA) where: Base-Base interactions energy: -871.415 where: short stacking energy: -376.497 Base-Backbone interact. energy: -0.274 local terms energy: -377.643681 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -80.484 flat angles P-C4'-P energy: -50.566 tors. eta vs tors. theta energy: -115.601 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1346.436248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.436248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.436248 (E_RNA) where: Base-Base interactions energy: -805.434 where: short stacking energy: -336.415 Base-Backbone interact. energy: -0.171 local terms energy: -360.831412 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -69.530 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -96.233 Dist. restrs. and SS energy: -180.000 (S_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: 106 Temperature: 1.000000 Total energy: -1273.083384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.083384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.683384 (E_RNA) where: Base-Base interactions energy: -763.940 where: short stacking energy: -311.304 Base-Backbone interact. energy: -1.299 local terms energy: -331.444836 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -87.866 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1273.628169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.628169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.428169 (E_RNA) where: Base-Base interactions energy: -776.069 where: short stacking energy: -336.262 Base-Backbone interact. energy: 2.106 local terms energy: -321.465741 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -92.263 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1191.017496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.017496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.817496 (E_RNA) where: Base-Base interactions energy: -687.095 where: short stacking energy: -309.629 Base-Backbone interact. energy: -0.589 local terms energy: -325.133773 where: bonds (distance) C4'-P energy: -63.288 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -89.401 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1212.207454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.207454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.007454 (E_RNA) where: Base-Base interactions energy: -715.131 where: short stacking energy: -295.981 Base-Backbone interact. energy: -0.196 local terms energy: -318.679645 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -46.385 tors. eta vs tors. theta energy: -86.197 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1076.475610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.475610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.075610 (E_RNA) where: Base-Base interactions energy: -672.322 where: short stacking energy: -278.476 Base-Backbone interact. energy: -1.109 local terms energy: -289.645031 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1009.174556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.374556 (E_RNA) where: Base-Base interactions energy: -556.174 where: short stacking energy: -254.762 Base-Backbone interact. energy: -1.218 local terms energy: -278.982831 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -984.135237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.135237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.335237 (E_RNA) where: Base-Base interactions energy: -555.421 where: short stacking energy: -236.443 Base-Backbone interact. energy: 1.224 local terms energy: -257.138302 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -974.278826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.278826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.478826 (E_RNA) where: Base-Base interactions energy: -534.768 where: short stacking energy: -219.001 Base-Backbone interact. energy: -1.219 local terms energy: -265.492134 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: -172.800 (S_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: 107 Temperature: 0.900000 Total energy: -1409.340929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.340929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.140929 (E_RNA) where: Base-Base interactions energy: -854.773 where: short stacking energy: -365.757 Base-Backbone interact. energy: 0.694 local terms energy: -377.062300 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -69.917 flat angles C4'-P-C4' energy: -79.046 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -110.461 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1353.391957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.391957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.391957 (E_RNA) where: Base-Base interactions energy: -816.328 where: short stacking energy: -341.213 Base-Backbone interact. energy: -0.594 local terms energy: -356.469867 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -58.079 tors. eta vs tors. theta energy: -96.653 Dist. restrs. and SS energy: -180.000 (S_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: 107 Temperature: 1.000000 Total energy: -1283.510744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.510744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.510744 (E_RNA) where: Base-Base interactions energy: -754.814 where: short stacking energy: -322.512 Base-Backbone interact. energy: -1.187 local terms energy: -356.510464 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -98.200 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -1264.111250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.111250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.111250 (E_RNA) where: Base-Base interactions energy: -745.155 where: short stacking energy: -332.976 Base-Backbone interact. energy: -1.349 local terms energy: -337.607418 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -74.130 flat angles C4'-P-C4' energy: -71.852 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -91.542 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1211.464981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.464981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.664981 (E_RNA) where: Base-Base interactions energy: -701.244 where: short stacking energy: -323.543 Base-Backbone interact. energy: -0.917 local terms energy: -336.503750 where: bonds (distance) C4'-P energy: -64.914 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -94.201 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1168.070299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.070299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.470299 (E_RNA) where: Base-Base interactions energy: -688.453 where: short stacking energy: -289.720 Base-Backbone interact. energy: -1.420 local terms energy: -312.596936 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -69.453 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1066.455410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.455410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.255410 (E_RNA) where: Base-Base interactions energy: -656.669 where: short stacking energy: -270.014 Base-Backbone interact. energy: -0.593 local terms energy: -293.992753 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1027.542132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.542132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.142132 (E_RNA) where: Base-Base interactions energy: -574.195 where: short stacking energy: -253.422 Base-Backbone interact. energy: -0.140 local terms energy: -276.807203 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -69.400 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -967.125528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.125528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.125528 (E_RNA) where: Base-Base interactions energy: -520.146 where: short stacking energy: -208.238 Base-Backbone interact. energy: -0.502 local terms energy: -266.477795 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -956.435081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.435081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.035081 (E_RNA) where: Base-Base interactions energy: -524.947 where: short stacking energy: -216.008 Base-Backbone interact. energy: 1.855 local terms energy: -256.943276 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1386.691903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.691903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.691903 (E_RNA) where: Base-Base interactions energy: -829.404 where: short stacking energy: -358.196 Base-Backbone interact. energy: -0.759 local terms energy: -376.528494 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -77.451 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -108.681 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1401.095128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.095128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.895128 (E_RNA) where: Base-Base interactions energy: -832.073 where: short stacking energy: -365.684 Base-Backbone interact. energy: -1.887 local terms energy: -388.935141 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -80.792 flat angles P-C4'-P energy: -59.496 tors. eta vs tors. theta energy: -111.228 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1270.484822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.484822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.284822 (E_RNA) where: Base-Base interactions energy: -749.449 where: short stacking energy: -337.129 Base-Backbone interact. energy: -0.251 local terms energy: -342.585645 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -70.797 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -94.623 Dist. restrs. and SS energy: -178.200 (S_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: 108 Temperature: 1.050000 Total energy: -1276.960446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.960446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.960446 (E_RNA) where: Base-Base interactions energy: -765.044 where: short stacking energy: -316.876 Base-Backbone interact. energy: 1.057 local terms energy: -332.973409 where: bonds (distance) C4'-P energy: -65.873 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -53.160 tors. eta vs tors. theta energy: -92.651 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1190.381958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.381958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.981958 (E_RNA) where: Base-Base interactions energy: -686.709 where: short stacking energy: -290.454 Base-Backbone interact. energy: -0.324 local terms energy: -326.949111 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -65.774 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -88.625 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1134.968066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.968066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.368066 (E_RNA) where: Base-Base interactions energy: -629.328 where: short stacking energy: -288.241 Base-Backbone interact. energy: 1.068 local terms energy: -332.108053 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -85.539 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1059.069408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.069408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.269408 (E_RNA) where: Base-Base interactions energy: -645.125 where: short stacking energy: -258.128 Base-Backbone interact. energy: -1.582 local terms energy: -302.562376 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -67.290 flat angles P-C4'-P energy: -56.339 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1003.308781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.308781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.708781 (E_RNA) where: Base-Base interactions energy: -561.967 where: short stacking energy: -246.548 Base-Backbone interact. energy: -0.524 local terms energy: -266.217851 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -994.257568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.257568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.857568 (E_RNA) where: Base-Base interactions energy: -556.918 where: short stacking energy: -239.554 Base-Backbone interact. energy: 3.062 local terms energy: -264.001191 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -955.016177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.016177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.816177 (E_RNA) where: Base-Base interactions energy: -520.558 where: short stacking energy: -212.660 Base-Backbone interact. energy: -0.813 local terms energy: -255.444862 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1382.138528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.138528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.938528 (E_RNA) where: Base-Base interactions energy: -839.659 where: short stacking energy: -370.550 Base-Backbone interact. energy: -0.297 local terms energy: -363.982243 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -78.612 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -106.668 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1380.234935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.234935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.634935 (E_RNA) where: Base-Base interactions energy: -833.579 where: short stacking energy: -355.305 Base-Backbone interact. energy: -1.010 local terms energy: -371.046245 where: bonds (distance) C4'-P energy: -69.293 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -78.099 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -111.574 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1308.180068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.180068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.780068 (E_RNA) where: Base-Base interactions energy: -772.955 where: short stacking energy: -321.774 Base-Backbone interact. energy: 4.260 local terms energy: -363.084447 where: bonds (distance) C4'-P energy: -70.288 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -78.832 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -94.426 Dist. restrs. and SS energy: -176.400 (S_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: 109 Temperature: 1.050000 Total energy: -1252.481865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.481865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.681865 (E_RNA) where: Base-Base interactions energy: -747.600 where: short stacking energy: -317.283 Base-Backbone interact. energy: 2.018 local terms energy: -334.099627 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -77.120 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -90.758 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1162.731457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.731457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.731457 (E_RNA) where: Base-Base interactions energy: -686.942 where: short stacking energy: -292.277 Base-Backbone interact. energy: -1.127 local terms energy: -303.662670 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -79.522 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1098.989741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.989741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.989741 (E_RNA) where: Base-Base interactions energy: -698.076 where: short stacking energy: -301.023 Base-Backbone interact. energy: -0.804 local terms energy: -283.110396 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1086.252410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.252410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.252410 (E_RNA) where: Base-Base interactions energy: -604.704 where: short stacking energy: -254.292 Base-Backbone interact. energy: -1.027 local terms energy: -300.521637 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -48.556 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1008.192766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.192766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.192766 (E_RNA) where: Base-Base interactions energy: -552.378 where: short stacking energy: -242.959 Base-Backbone interact. energy: -2.206 local terms energy: -273.608242 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -65.807 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -976.878198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.878198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.078198 (E_RNA) where: Base-Base interactions energy: -540.219 where: short stacking energy: -235.204 Base-Backbone interact. energy: 1.435 local terms energy: -265.294305 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -945.209521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.209521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.409521 (E_RNA) where: Base-Base interactions energy: -514.378 where: short stacking energy: -208.479 Base-Backbone interact. energy: 0.010 local terms energy: -258.041904 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: -172.800 (S_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: -1416.288827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.288827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.888827 (E_RNA) where: Base-Base interactions energy: -850.548 where: short stacking energy: -383.460 Base-Backbone interact. energy: -0.830 local terms energy: -388.510740 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -70.798 flat angles C4'-P-C4' energy: -81.498 flat angles P-C4'-P energy: -53.736 tors. eta vs tors. theta energy: -116.686 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1342.533758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.533758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.533758 (E_RNA) where: Base-Base interactions energy: -788.878 where: short stacking energy: -343.940 Base-Backbone interact. energy: -0.223 local terms energy: -373.432853 where: bonds (distance) C4'-P energy: -61.168 bonds (distance) P-C4' energy: -74.260 flat angles C4'-P-C4' energy: -78.381 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -104.342 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1291.046226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.046226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.446226 (E_RNA) where: Base-Base interactions energy: -780.442 where: short stacking energy: -325.775 Base-Backbone interact. energy: 1.263 local terms energy: -337.266725 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -69.159 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -94.654 Dist. restrs. and SS energy: -174.600 (S_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: 110 Temperature: 1.050000 Total energy: -1264.573919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.573919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.373919 (E_RNA) where: Base-Base interactions energy: -759.280 where: short stacking energy: -331.899 Base-Backbone interact. energy: 1.054 local terms energy: -328.148521 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -101.650 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1134.678131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.678131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.078131 (E_RNA) where: Base-Base interactions energy: -711.213 where: short stacking energy: -296.051 Base-Backbone interact. energy: -1.744 local terms energy: -301.121616 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -68.203 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1190.101217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.101217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.901217 (E_RNA) where: Base-Base interactions energy: -687.062 where: short stacking energy: -302.125 Base-Backbone interact. energy: 0.925 local terms energy: -325.763787 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -86.088 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1038.512830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.512830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.712830 (E_RNA) where: Base-Base interactions energy: -577.416 where: short stacking energy: -238.320 Base-Backbone interact. energy: -0.668 local terms energy: -287.629423 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -68.483 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1033.379998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.379998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.979998 (E_RNA) where: Base-Base interactions energy: -574.195 where: short stacking energy: -234.370 Base-Backbone interact. energy: -1.902 local terms energy: -280.883431 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -994.294738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.294738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.694738 (E_RNA) where: Base-Base interactions energy: -559.149 where: short stacking energy: -233.216 Base-Backbone interact. energy: 2.555 local terms energy: -263.101461 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -957.628148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.628148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.028148 (E_RNA) where: Base-Base interactions energy: -542.831 where: short stacking energy: -227.366 Base-Backbone interact. energy: -0.474 local terms energy: -239.723640 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -174.600 (S_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: -1419.988783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.988783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.988783 (E_RNA) where: Base-Base interactions energy: -850.348 where: short stacking energy: -366.862 Base-Backbone interact. energy: -0.657 local terms energy: -388.983958 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -110.345 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1358.197811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.197811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.197811 (E_RNA) where: Base-Base interactions energy: -825.202 where: short stacking energy: -353.840 Base-Backbone interact. energy: -0.468 local terms energy: -352.527529 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -56.482 tors. eta vs tors. theta energy: -107.020 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1309.798361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.798361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.798361 (E_RNA) where: Base-Base interactions energy: -784.349 where: short stacking energy: -334.697 Base-Backbone interact. energy: -0.227 local terms energy: -345.221591 where: bonds (distance) C4'-P energy: -66.572 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -69.387 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -102.723 Dist. restrs. and SS energy: -180.000 (S_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: 111 Temperature: 1.050000 Total energy: -1268.456464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.456464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.856464 (E_RNA) where: Base-Base interactions energy: -753.658 where: short stacking energy: -324.546 Base-Backbone interact. energy: -1.292 local terms energy: -338.906435 where: bonds (distance) C4'-P energy: -65.061 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1134.429974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.429974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.229974 (E_RNA) where: Base-Base interactions energy: -693.875 where: short stacking energy: -293.189 Base-Backbone interact. energy: -0.718 local terms energy: -315.636911 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -69.111 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1170.732091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.732091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.532091 (E_RNA) where: Base-Base interactions energy: -676.105 where: short stacking energy: -300.370 Base-Backbone interact. energy: -0.285 local terms energy: -316.141644 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -85.962 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1031.138649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.138649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.338649 (E_RNA) where: Base-Base interactions energy: -568.437 where: short stacking energy: -249.807 Base-Backbone interact. energy: -2.891 local terms energy: -287.010942 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1026.083154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.083154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.683154 (E_RNA) where: Base-Base interactions energy: -582.626 where: short stacking energy: -244.418 Base-Backbone interact. energy: 0.967 local terms energy: -268.024046 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -987.471563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.471563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.871563 (E_RNA) where: Base-Base interactions energy: -568.724 where: short stacking energy: -226.914 Base-Backbone interact. energy: -1.317 local terms energy: -242.830318 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -993.635754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.635754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.835754 (E_RNA) where: Base-Base interactions energy: -563.119 where: short stacking energy: -222.366 Base-Backbone interact. energy: 0.756 local terms energy: -258.473002 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: -172.800 (S_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: -1414.335628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.335628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.335628 (E_RNA) where: Base-Base interactions energy: -860.474 where: short stacking energy: -368.051 Base-Backbone interact. energy: 0.049 local terms energy: -373.910389 where: bonds (distance) C4'-P energy: -63.582 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -114.447 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1366.589347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.589347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.189347 (E_RNA) where: Base-Base interactions energy: -827.275 where: short stacking energy: -352.833 Base-Backbone interact. energy: -2.603 local terms energy: -360.311413 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -73.006 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -103.165 Dist. restrs. and SS energy: -176.400 (S_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: 112 Temperature: 1.000000 Total energy: -1316.020995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.020995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.420995 (E_RNA) where: Base-Base interactions energy: -806.573 where: short stacking energy: -354.659 Base-Backbone interact. energy: -0.055 local terms energy: -334.793136 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -98.714 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1286.699691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.699691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.699691 (E_RNA) where: Base-Base interactions energy: -757.460 where: short stacking energy: -317.604 Base-Backbone interact. energy: -1.637 local terms energy: -347.602762 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -76.140 flat angles P-C4'-P energy: -53.535 tors. eta vs tors. theta energy: -95.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1165.549991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.549991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.349991 (E_RNA) where: Base-Base interactions energy: -657.826 where: short stacking energy: -279.928 Base-Backbone interact. energy: -1.273 local terms energy: -328.251580 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -83.400 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1149.766231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.766231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.166231 (E_RNA) where: Base-Base interactions energy: -719.580 where: short stacking energy: -299.883 Base-Backbone interact. energy: -2.774 local terms energy: -306.812221 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -78.176 Dist. restrs. and SS energy: -120.600 (S_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: 112 Temperature: 1.200000 Total energy: -1022.093515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.093515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.093515 (E_RNA) where: Base-Base interactions energy: -564.629 where: short stacking energy: -250.165 Base-Backbone interact. energy: 0.267 local terms energy: -277.731520 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1052.703344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.703344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.503344 (E_RNA) where: Base-Base interactions energy: -591.990 where: short stacking energy: -256.277 Base-Backbone interact. energy: 1.244 local terms energy: -283.756737 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -984.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.760955 (E_RNA) where: Base-Base interactions energy: -560.260 where: short stacking energy: -246.520 Base-Backbone interact. energy: 1.732 local terms energy: -248.232672 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -957.360674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.360674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.160674 (E_RNA) where: Base-Base interactions energy: -522.223 where: short stacking energy: -212.602 Base-Backbone interact. energy: -1.253 local terms energy: -255.684432 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1417.624959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.624959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.624959 (E_RNA) where: Base-Base interactions energy: -854.247 where: short stacking energy: -367.691 Base-Backbone interact. energy: -3.049 local terms energy: -380.329012 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -73.881 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -117.024 Dist. restrs. and SS energy: -180.000 (S_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: 113 Temperature: 0.950000 Total energy: -1323.960512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.960512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.960512 (E_RNA) where: Base-Base interactions energy: -788.061 where: short stacking energy: -351.314 Base-Backbone interact. energy: 0.140 local terms energy: -356.040137 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -78.321 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -103.627 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1336.447272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.447272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.647272 (E_RNA) where: Base-Base interactions energy: -820.974 where: short stacking energy: -353.882 Base-Backbone interact. energy: -0.436 local terms energy: -342.237794 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -98.718 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1219.864102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.864102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.464102 (E_RNA) where: Base-Base interactions energy: -710.294 where: short stacking energy: -311.045 Base-Backbone interact. energy: -2.034 local terms energy: -331.136265 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -96.337 Dist. restrs. and SS energy: -176.400 (S_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: 113 Temperature: 1.100000 Total energy: -1226.535193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.535193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.135193 (E_RNA) where: Base-Base interactions energy: -725.151 where: short stacking energy: -320.426 Base-Backbone interact. energy: -0.982 local terms energy: -324.002073 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -94.390 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1140.005080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.005080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.005080 (E_RNA) where: Base-Base interactions energy: -708.914 where: short stacking energy: -306.003 Base-Backbone interact. energy: -1.059 local terms energy: -304.031501 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: -126.000 (S_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: 113 Temperature: 1.200000 Total energy: -1034.972041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.972041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.372041 (E_RNA) where: Base-Base interactions energy: -552.213 where: short stacking energy: -239.457 Base-Backbone interact. energy: -1.695 local terms energy: -306.463999 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1003.119550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.119550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.319550 (E_RNA) where: Base-Base interactions energy: -557.863 where: short stacking energy: -239.749 Base-Backbone interact. energy: -0.391 local terms energy: -272.065906 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -66.344 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1005.477516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.477516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.277516 (E_RNA) where: Base-Base interactions energy: -570.506 where: short stacking energy: -251.365 Base-Backbone interact. energy: 1.372 local terms energy: -258.143959 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -970.125892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.125892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.925892 (E_RNA) where: Base-Base interactions energy: -520.146 where: short stacking energy: -222.765 Base-Backbone interact. energy: 0.215 local terms energy: -271.995211 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1450.632206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.632206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.232206 (E_RNA) where: Base-Base interactions energy: -882.293 where: short stacking energy: -377.143 Base-Backbone interact. energy: -0.946 local terms energy: -390.992785 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -75.218 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -119.866 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1351.645965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.645965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.045965 (E_RNA) where: Base-Base interactions energy: -812.377 where: short stacking energy: -361.017 Base-Backbone interact. energy: -0.943 local terms energy: -363.726209 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -72.981 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -106.586 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1309.157368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.157368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.157368 (E_RNA) where: Base-Base interactions energy: -792.553 where: short stacking energy: -332.001 Base-Backbone interact. energy: -0.178 local terms energy: -336.425541 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -93.455 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1229.304944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.304944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.304944 (E_RNA) where: Base-Base interactions energy: -715.894 where: short stacking energy: -315.377 Base-Backbone interact. energy: -0.240 local terms energy: -333.170302 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: -180.000 (S_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: 114 Temperature: 1.100000 Total energy: -1232.985855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.985855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.785855 (E_RNA) where: Base-Base interactions energy: -742.340 where: short stacking energy: -308.693 Base-Backbone interact. energy: -2.699 local terms energy: -309.747545 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -85.488 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1139.105594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.105594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.905594 (E_RNA) where: Base-Base interactions energy: -707.462 where: short stacking energy: -306.955 Base-Backbone interact. energy: 0.458 local terms energy: -316.901498 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -84.129 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1030.729508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.729508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.329508 (E_RNA) where: Base-Base interactions energy: -578.521 where: short stacking energy: -238.761 Base-Backbone interact. energy: -0.547 local terms energy: -275.261302 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1021.317000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.317000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.717000 (E_RNA) where: Base-Base interactions energy: -582.186 where: short stacking energy: -239.545 Base-Backbone interact. energy: -2.216 local terms energy: -262.315324 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -974.444725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.444725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.044725 (E_RNA) where: Base-Base interactions energy: -527.433 where: short stacking energy: -220.358 Base-Backbone interact. energy: -0.575 local terms energy: -270.036823 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -951.195427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.195427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.195427 (E_RNA) where: Base-Base interactions energy: -526.749 where: short stacking energy: -210.586 Base-Backbone interact. energy: -0.630 local terms energy: -252.817170 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: -171.000 (S_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: -1414.090279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.090279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.090279 (E_RNA) where: Base-Base interactions energy: -859.584 where: short stacking energy: -376.725 Base-Backbone interact. energy: 0.090 local terms energy: -374.597010 where: bonds (distance) C4'-P energy: -71.972 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -110.332 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1341.989698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.989698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.789698 (E_RNA) where: Base-Base interactions energy: -793.441 where: short stacking energy: -350.375 Base-Backbone interact. energy: 2.829 local terms energy: -373.177675 where: bonds (distance) C4'-P energy: -67.963 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -75.793 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -104.994 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1285.013069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.013069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.813069 (E_RNA) where: Base-Base interactions energy: -762.019 where: short stacking energy: -320.694 Base-Backbone interact. energy: -0.473 local terms energy: -344.320485 where: bonds (distance) C4'-P energy: -68.931 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1256.252021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.252021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.452021 (E_RNA) where: Base-Base interactions energy: -744.454 where: short stacking energy: -337.812 Base-Backbone interact. energy: -0.732 local terms energy: -338.266494 where: bonds (distance) C4'-P energy: -70.128 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -72.959 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -95.615 Dist. restrs. and SS energy: -172.800 (S_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: -1216.498714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.498714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.098714 (E_RNA) where: Base-Base interactions energy: -718.136 where: short stacking energy: -313.546 Base-Backbone interact. energy: 0.832 local terms energy: -322.794711 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -93.951 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1135.292503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.292503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.892503 (E_RNA) where: Base-Base interactions energy: -696.355 where: short stacking energy: -301.053 Base-Backbone interact. energy: -1.925 local terms energy: -314.612381 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -82.589 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1095.403912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.403912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.803912 (E_RNA) where: Base-Base interactions energy: -620.618 where: short stacking energy: -265.962 Base-Backbone interact. energy: -1.059 local terms energy: -299.126839 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -997.783269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.783269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.183269 (E_RNA) where: Base-Base interactions energy: -550.929 where: short stacking energy: -221.204 Base-Backbone interact. energy: -0.660 local terms energy: -271.594485 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -990.800311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.800311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.200311 (E_RNA) where: Base-Base interactions energy: -569.911 where: short stacking energy: -243.393 Base-Backbone interact. energy: -0.788 local terms energy: -245.502011 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -984.788899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.788899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.188899 (E_RNA) where: Base-Base interactions energy: -550.401 where: short stacking energy: -238.485 Base-Backbone interact. energy: -0.713 local terms energy: -259.075404 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: -174.600 (S_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: 116 Temperature: 0.900000 Total energy: -1407.224952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.224952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.224952 (E_RNA) where: Base-Base interactions energy: -862.441 where: short stacking energy: -375.376 Base-Backbone interact. energy: -0.238 local terms energy: -364.545700 where: bonds (distance) C4'-P energy: -66.708 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -76.410 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -107.960 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1325.825848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.825848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.625848 (E_RNA) where: Base-Base interactions energy: -794.888 where: short stacking energy: -336.217 Base-Backbone interact. energy: -0.810 local terms energy: -351.927858 where: bonds (distance) C4'-P energy: -59.088 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -103.239 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1326.223680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.223680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.623680 (E_RNA) where: Base-Base interactions energy: -784.549 where: short stacking energy: -345.440 Base-Backbone interact. energy: -0.765 local terms energy: -366.309175 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -76.938 flat angles C4'-P-C4' energy: -75.133 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -102.112 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1249.599064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.599064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.399064 (E_RNA) where: Base-Base interactions energy: -726.714 where: short stacking energy: -309.192 Base-Backbone interact. energy: -0.388 local terms energy: -344.297741 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -102.533 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1229.941451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.941451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.741451 (E_RNA) where: Base-Base interactions energy: -732.644 where: short stacking energy: -311.643 Base-Backbone interact. energy: -1.695 local terms energy: -317.402822 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -91.872 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1113.831552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.831552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.231552 (E_RNA) where: Base-Base interactions energy: -687.860 where: short stacking energy: -281.329 Base-Backbone interact. energy: -0.897 local terms energy: -304.474969 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -81.581 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1086.428382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.428382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.828382 (E_RNA) where: Base-Base interactions energy: -612.055 where: short stacking energy: -255.447 Base-Backbone interact. energy: 0.499 local terms energy: -300.273256 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -52.575 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1025.297410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.297410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.097410 (E_RNA) where: Base-Base interactions energy: -573.808 where: short stacking energy: -250.253 Base-Backbone interact. energy: -2.013 local terms energy: -271.276674 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -62.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1019.356116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.356116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.556116 (E_RNA) where: Base-Base interactions energy: -568.964 where: short stacking energy: -222.133 Base-Backbone interact. energy: 1.275 local terms energy: -278.866563 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -964.662679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.662679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.262679 (E_RNA) where: Base-Base interactions energy: -512.701 where: short stacking energy: -213.446 Base-Backbone interact. energy: -0.572 local terms energy: -274.989790 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: -176.400 (S_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: 117 Temperature: 0.900000 Total energy: -1409.941670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.941670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.941670 (E_RNA) where: Base-Base interactions energy: -854.325 where: short stacking energy: -362.688 Base-Backbone interact. energy: -0.814 local terms energy: -374.802886 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -107.047 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1341.330997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.330997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.130997 (E_RNA) where: Base-Base interactions energy: -805.302 where: short stacking energy: -355.747 Base-Backbone interact. energy: -0.421 local terms energy: -357.408072 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -60.763 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -55.900 tors. eta vs tors. theta energy: -101.488 Dist. restrs. and SS energy: -178.200 (S_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: 117 Temperature: 1.000000 Total energy: -1316.217633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.217633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.817633 (E_RNA) where: Base-Base interactions energy: -792.202 where: short stacking energy: -356.516 Base-Backbone interact. energy: 0.746 local terms energy: -348.361386 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -66.334 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -101.855 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1262.243313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.243313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.243313 (E_RNA) where: Base-Base interactions energy: -734.805 where: short stacking energy: -307.815 Base-Backbone interact. energy: -1.246 local terms energy: -346.191657 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -68.390 flat angles P-C4'-P energy: -58.604 tors. eta vs tors. theta energy: -94.501 Dist. restrs. and SS energy: -180.000 (S_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: -1254.542043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.542043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.142043 (E_RNA) where: Base-Base interactions energy: -762.201 where: short stacking energy: -325.855 Base-Backbone interact. energy: 1.103 local terms energy: -317.043564 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1080.497481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.497481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.097481 (E_RNA) where: Base-Base interactions energy: -588.927 where: short stacking energy: -254.548 Base-Backbone interact. energy: -0.494 local terms energy: -314.676491 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1073.875132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.875132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.475132 (E_RNA) where: Base-Base interactions energy: -682.655 where: short stacking energy: -283.907 Base-Backbone interact. energy: -0.771 local terms energy: -277.048659 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -71.325 Dist. restrs. and SS energy: -113.400 (S_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: 117 Temperature: 1.250000 Total energy: -1014.589273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.589273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.189273 (E_RNA) where: Base-Base interactions energy: -564.584 where: short stacking energy: -242.043 Base-Backbone interact. energy: -0.947 local terms energy: -272.657785 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -61.785 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1007.319839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.319839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.119839 (E_RNA) where: Base-Base interactions energy: -565.645 where: short stacking energy: -254.514 Base-Backbone interact. energy: 1.374 local terms energy: -264.849198 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -971.036664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.036664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.436664 (E_RNA) where: Base-Base interactions energy: -542.213 where: short stacking energy: -231.059 Base-Backbone interact. energy: -1.559 local terms energy: -252.664435 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -66.401 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: -174.600 (S_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: -1407.521281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.521281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.521281 (E_RNA) where: Base-Base interactions energy: -849.948 where: short stacking energy: -358.009 Base-Backbone interact. energy: -3.110 local terms energy: -374.463195 where: bonds (distance) C4'-P energy: -71.224 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -109.747 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1372.634442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.634442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.634442 (E_RNA) where: Base-Base interactions energy: -801.528 where: short stacking energy: -345.353 Base-Backbone interact. energy: -0.264 local terms energy: -390.842320 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -75.510 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -117.077 Dist. restrs. and SS energy: -180.000 (S_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: 118 Temperature: 1.000000 Total energy: -1307.971911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.971911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.971911 (E_RNA) where: Base-Base interactions energy: -781.244 where: short stacking energy: -335.518 Base-Backbone interact. energy: -1.205 local terms energy: -345.523128 where: bonds (distance) C4'-P energy: -70.741 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -101.692 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1257.749067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.749067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.749067 (E_RNA) where: Base-Base interactions energy: -730.582 where: short stacking energy: -309.056 Base-Backbone interact. energy: -0.826 local terms energy: -346.341008 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -60.181 tors. eta vs tors. theta energy: -95.288 Dist. restrs. and SS energy: -180.000 (S_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: -1246.967644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.967644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.567644 (E_RNA) where: Base-Base interactions energy: -755.012 where: short stacking energy: -324.669 Base-Backbone interact. energy: -1.481 local terms energy: -314.074228 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -93.603 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1051.354931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.354931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.954931 (E_RNA) where: Base-Base interactions energy: -572.635 where: short stacking energy: -269.485 Base-Backbone interact. energy: -0.290 local terms energy: -302.030681 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1084.532277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.532277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.732277 (E_RNA) where: Base-Base interactions energy: -680.747 where: short stacking energy: -276.499 Base-Backbone interact. energy: -1.480 local terms energy: -283.506037 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: -118.800 (S_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: 118 Temperature: 1.250000 Total energy: -1001.252728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.252728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.452728 (E_RNA) where: Base-Base interactions energy: -553.940 where: short stacking energy: -229.182 Base-Backbone interact. energy: -0.623 local terms energy: -273.890183 where: bonds (distance) C4'-P energy: -62.261 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -987.112729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.112729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.512729 (E_RNA) where: Base-Base interactions energy: -558.691 where: short stacking energy: -234.491 Base-Backbone interact. energy: -1.192 local terms energy: -252.629906 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -978.605370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.605370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.805370 (E_RNA) where: Base-Base interactions energy: -555.911 where: short stacking energy: -236.190 Base-Backbone interact. energy: -1.700 local terms energy: -248.194278 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: -172.800 (S_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: -1391.596521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.596521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.596521 (E_RNA) where: Base-Base interactions energy: -846.357 where: short stacking energy: -361.857 Base-Backbone interact. energy: -1.343 local terms energy: -363.896367 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -109.236 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1363.250871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.250871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.250871 (E_RNA) where: Base-Base interactions energy: -809.252 where: short stacking energy: -358.029 Base-Backbone interact. energy: -0.154 local terms energy: -373.844762 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -72.489 flat angles C4'-P-C4' energy: -75.426 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -115.016 Dist. restrs. and SS energy: -180.000 (S_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: 119 Temperature: 1.000000 Total energy: -1300.640354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.640354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.440354 (E_RNA) where: Base-Base interactions energy: -781.482 where: short stacking energy: -322.652 Base-Backbone interact. energy: -1.127 local terms energy: -339.831371 where: bonds (distance) C4'-P energy: -73.704 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1256.322192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.322192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.122192 (E_RNA) where: Base-Base interactions energy: -730.363 where: short stacking energy: -315.655 Base-Backbone interact. energy: -0.523 local terms energy: -347.236960 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -77.340 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -96.961 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1223.668044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.668044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.068044 (E_RNA) where: Base-Base interactions energy: -735.573 where: short stacking energy: -298.899 Base-Backbone interact. energy: 1.958 local terms energy: -315.453365 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -77.369 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1085.692222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.692222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.292222 (E_RNA) where: Base-Base interactions energy: -669.235 where: short stacking energy: -268.718 Base-Backbone interact. energy: -1.179 local terms energy: -292.878389 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1021.434297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.434297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.634297 (E_RNA) where: Base-Base interactions energy: -563.837 where: short stacking energy: -246.996 Base-Backbone interact. energy: -1.072 local terms energy: -283.725418 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1010.445462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.445462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.845462 (E_RNA) where: Base-Base interactions energy: -553.171 where: short stacking energy: -232.966 Base-Backbone interact. energy: -1.465 local terms energy: -281.209535 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -988.719068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.719068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.519068 (E_RNA) where: Base-Base interactions energy: -545.616 where: short stacking energy: -225.794 Base-Backbone interact. energy: -0.762 local terms energy: -264.140780 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -58.116 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -965.882465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.882465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.482465 (E_RNA) where: Base-Base interactions energy: -547.549 where: short stacking energy: -243.030 Base-Backbone interact. energy: -0.360 local terms energy: -241.573401 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: -176.400 (S_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: 120 Temperature: 0.900000 Total energy: -1417.338828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.338828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.338828 (E_RNA) where: Base-Base interactions energy: -856.069 where: short stacking energy: -377.277 Base-Backbone interact. energy: -0.440 local terms energy: -380.830120 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -77.807 flat angles P-C4'-P energy: -54.650 tors. eta vs tors. theta energy: -115.800 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1351.412799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.412799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.012799 (E_RNA) where: Base-Base interactions energy: -799.734 where: short stacking energy: -367.629 Base-Backbone interact. energy: -0.453 local terms energy: -374.826410 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -64.494 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -111.086 Dist. restrs. and SS energy: -176.400 (S_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: 120 Temperature: 1.000000 Total energy: -1315.605335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.605335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.405335 (E_RNA) where: Base-Base interactions energy: -792.050 where: short stacking energy: -334.708 Base-Backbone interact. energy: -0.857 local terms energy: -344.498675 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -92.527 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1262.506508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.506508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.306508 (E_RNA) where: Base-Base interactions energy: -741.143 where: short stacking energy: -321.012 Base-Backbone interact. energy: -1.623 local terms energy: -341.541232 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -100.580 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1200.446068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.446068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.446068 (E_RNA) where: Base-Base interactions energy: -709.103 where: short stacking energy: -301.687 Base-Backbone interact. energy: -1.566 local terms energy: -318.776603 where: bonds (distance) C4'-P energy: -61.115 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1110.132585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.132585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.532585 (E_RNA) where: Base-Base interactions energy: -670.159 where: short stacking energy: -280.115 Base-Backbone interact. energy: -0.810 local terms energy: -318.563680 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -67.977 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1055.440798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.040798 (E_RNA) where: Base-Base interactions energy: -596.233 where: short stacking energy: -262.965 Base-Backbone interact. energy: 0.419 local terms energy: -283.227177 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1007.551399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.551399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.151399 (E_RNA) where: Base-Base interactions energy: -553.622 where: short stacking energy: -234.385 Base-Backbone interact. energy: -0.878 local terms energy: -276.651832 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -62.010 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -986.127215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.127215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.727215 (E_RNA) where: Base-Base interactions energy: -548.524 where: short stacking energy: -226.693 Base-Backbone interact. energy: 3.413 local terms energy: -264.616321 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -945.068001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.068001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.668001 (E_RNA) where: Base-Base interactions energy: -527.521 where: short stacking energy: -220.361 Base-Backbone interact. energy: -0.743 local terms energy: -240.403977 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: -176.400 (S_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: 121 Temperature: 0.900000 Total energy: -1396.004119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.004119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.004119 (E_RNA) where: Base-Base interactions energy: -847.686 where: short stacking energy: -364.817 Base-Backbone interact. energy: -0.442 local terms energy: -367.876203 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -64.934 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -54.212 tors. eta vs tors. theta energy: -111.954 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1347.461281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.461281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.061281 (E_RNA) where: Base-Base interactions energy: -793.325 where: short stacking energy: -338.587 Base-Backbone interact. energy: 0.834 local terms energy: -378.570033 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -61.772 tors. eta vs tors. theta energy: -108.038 Dist. restrs. and SS energy: -176.400 (S_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: 121 Temperature: 1.000000 Total energy: -1278.888986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.888986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.688986 (E_RNA) where: Base-Base interactions energy: -779.508 where: short stacking energy: -327.707 Base-Backbone interact. energy: -0.235 local terms energy: -320.946035 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1219.026294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.026294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.826294 (E_RNA) where: Base-Base interactions energy: -711.466 where: short stacking energy: -302.113 Base-Backbone interact. energy: -1.733 local terms energy: -327.626472 where: bonds (distance) C4'-P energy: -67.674 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -89.382 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1211.193222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.193222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.393222 (E_RNA) where: Base-Base interactions energy: -707.866 where: short stacking energy: -310.695 Base-Backbone interact. energy: 0.165 local terms energy: -330.692131 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -91.996 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1121.139262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.139262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.539262 (E_RNA) where: Base-Base interactions energy: -688.107 where: short stacking energy: -294.183 Base-Backbone interact. energy: -0.383 local terms energy: -312.049777 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -78.061 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1020.700250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.700250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.300250 (E_RNA) where: Base-Base interactions energy: -551.069 where: short stacking energy: -226.837 Base-Backbone interact. energy: -0.601 local terms energy: -292.631107 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -53.742 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1009.762004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.762004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.162004 (E_RNA) where: Base-Base interactions energy: -554.242 where: short stacking energy: -252.764 Base-Backbone interact. energy: 5.948 local terms energy: -286.867963 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -994.341930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.341930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.141930 (E_RNA) where: Base-Base interactions energy: -527.819 where: short stacking energy: -229.976 Base-Backbone interact. energy: -0.640 local terms energy: -287.683511 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -969.895861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.895861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.295861 (E_RNA) where: Base-Base interactions energy: -514.060 where: short stacking energy: -230.753 Base-Backbone interact. energy: 1.578 local terms energy: -282.813751 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1364.716444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.716444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.516444 (E_RNA) where: Base-Base interactions energy: -813.802 where: short stacking energy: -350.604 Base-Backbone interact. energy: -0.093 local terms energy: -372.621809 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -66.773 tors. eta vs tors. theta energy: -102.770 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1375.004273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.004273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.804273 (E_RNA) where: Base-Base interactions energy: -836.014 where: short stacking energy: -357.506 Base-Backbone interact. energy: -0.677 local terms energy: -360.113069 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -106.960 Dist. restrs. and SS energy: -178.200 (S_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: 122 Temperature: 1.000000 Total energy: -1282.211029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.211029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.211029 (E_RNA) where: Base-Base interactions energy: -774.442 where: short stacking energy: -327.614 Base-Backbone interact. energy: -1.939 local terms energy: -325.829533 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -89.626 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1242.409324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.409324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.409324 (E_RNA) where: Base-Base interactions energy: -733.336 where: short stacking energy: -310.000 Base-Backbone interact. energy: -0.464 local terms energy: -328.609800 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1218.529593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.529593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.329593 (E_RNA) where: Base-Base interactions energy: -713.043 where: short stacking energy: -312.616 Base-Backbone interact. energy: -0.873 local terms energy: -326.412969 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -98.139 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1102.883636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.883636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.283636 (E_RNA) where: Base-Base interactions energy: -678.634 where: short stacking energy: -273.308 Base-Backbone interact. energy: 4.659 local terms energy: -308.307934 where: bonds (distance) C4'-P energy: -64.130 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1059.804340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.804340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.404340 (E_RNA) where: Base-Base interactions energy: -584.719 where: short stacking energy: -259.359 Base-Backbone interact. energy: 0.322 local terms energy: -299.007048 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -72.477 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: -176.400 (S_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: 122 Temperature: 1.250000 Total energy: -999.943653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.943653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.143653 (E_RNA) where: Base-Base interactions energy: -548.265 where: short stacking energy: -229.904 Base-Backbone interact. energy: -0.548 local terms energy: -278.330803 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -975.973635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.973635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.773635 (E_RNA) where: Base-Base interactions energy: -517.530 where: short stacking energy: -222.916 Base-Backbone interact. energy: 0.030 local terms energy: -280.273853 where: bonds (distance) C4'-P energy: -71.485 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -962.703375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.703375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.303375 (E_RNA) where: Base-Base interactions energy: -540.732 where: short stacking energy: -233.599 Base-Backbone interact. energy: -0.739 local terms energy: -244.831876 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1365.803508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.803508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.803508 (E_RNA) where: Base-Base interactions energy: -821.040 where: short stacking energy: -350.238 Base-Backbone interact. energy: -0.581 local terms energy: -364.182760 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -64.808 flat angles C4'-P-C4' energy: -76.322 flat angles P-C4'-P energy: -54.969 tors. eta vs tors. theta energy: -100.656 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1357.372930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.372930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.172930 (E_RNA) where: Base-Base interactions energy: -807.010 where: short stacking energy: -340.220 Base-Backbone interact. energy: -1.876 local terms energy: -370.287151 where: bonds (distance) C4'-P energy: -68.773 bonds (distance) P-C4' energy: -70.451 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -98.014 Dist. restrs. and SS energy: -178.200 (S_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: 123 Temperature: 1.000000 Total energy: -1303.629431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.629431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.229431 (E_RNA) where: Base-Base interactions energy: -780.049 where: short stacking energy: -330.509 Base-Backbone interact. energy: 0.521 local terms energy: -347.702303 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -74.765 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -93.952 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1240.833747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.833747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.433747 (E_RNA) where: Base-Base interactions energy: -724.281 where: short stacking energy: -314.243 Base-Backbone interact. energy: -0.120 local terms energy: -340.031958 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: -176.400 (S_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: 123 Temperature: 1.100000 Total energy: -1195.971243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.971243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.971243 (E_RNA) where: Base-Base interactions energy: -697.191 where: short stacking energy: -281.219 Base-Backbone interact. energy: 0.114 local terms energy: -318.894683 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1099.648993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.648993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.448993 (E_RNA) where: Base-Base interactions energy: -614.026 where: short stacking energy: -292.085 Base-Backbone interact. energy: 0.147 local terms energy: -307.569431 where: bonds (distance) C4'-P energy: -61.365 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1095.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.877456 (E_RNA) where: Base-Base interactions energy: -693.502 where: short stacking energy: -286.462 Base-Backbone interact. energy: -1.046 local terms energy: -282.329678 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: -118.800 (S_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: 123 Temperature: 1.250000 Total energy: -1050.321097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.321097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.321097 (E_RNA) where: Base-Base interactions energy: -585.530 where: short stacking energy: -264.213 Base-Backbone interact. energy: -1.150 local terms energy: -283.641033 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1007.208984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.208984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.408984 (E_RNA) where: Base-Base interactions energy: -552.853 where: short stacking energy: -262.490 Base-Backbone interact. energy: -0.362 local terms energy: -281.193882 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -957.817156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.817156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.417156 (E_RNA) where: Base-Base interactions energy: -523.795 where: short stacking energy: -203.147 Base-Backbone interact. energy: 0.359 local terms energy: -257.981293 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -67.578 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: -176.400 (S_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: 124 Temperature: 0.900000 Total energy: -1410.221653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.221653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.221653 (E_RNA) where: Base-Base interactions energy: -837.535 where: short stacking energy: -366.689 Base-Backbone interact. energy: -0.826 local terms energy: -391.860404 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -79.613 flat angles P-C4'-P energy: -58.892 tors. eta vs tors. theta energy: -111.747 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1354.955192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.955192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.955192 (E_RNA) where: Base-Base interactions energy: -804.586 where: short stacking energy: -343.768 Base-Backbone interact. energy: -0.646 local terms energy: -369.723068 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -106.571 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1292.234283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.234283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.234283 (E_RNA) where: Base-Base interactions energy: -752.130 where: short stacking energy: -336.771 Base-Backbone interact. energy: 0.685 local terms energy: -360.789276 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -81.981 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -95.810 Dist. restrs. and SS energy: -180.000 (S_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: 124 Temperature: 1.050000 Total energy: -1259.480035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.480035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.680035 (E_RNA) where: Base-Base interactions energy: -747.157 where: short stacking energy: -321.802 Base-Backbone interact. energy: 0.949 local terms energy: -340.472171 where: bonds (distance) C4'-P energy: -61.238 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -95.600 Dist. restrs. and SS energy: -172.800 (S_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: -1186.538172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.538172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.738172 (E_RNA) where: Base-Base interactions energy: -701.078 where: short stacking energy: -291.391 Base-Backbone interact. energy: -2.810 local terms energy: -309.850295 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -67.581 flat angles P-C4'-P energy: -50.326 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1095.834855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.834855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.634855 (E_RNA) where: Base-Base interactions energy: -623.411 where: short stacking energy: -277.709 Base-Backbone interact. energy: -1.026 local terms energy: -293.197768 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1069.416780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.416780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.016780 (E_RNA) where: Base-Base interactions energy: -584.622 where: short stacking energy: -243.948 Base-Backbone interact. energy: -0.221 local terms energy: -308.174209 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -68.142 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1042.902306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.902306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.102306 (E_RNA) where: Base-Base interactions energy: -637.027 where: short stacking energy: -263.551 Base-Backbone interact. energy: -1.432 local terms energy: -285.643196 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -990.279838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.279838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.479838 (E_RNA) where: Base-Base interactions energy: -541.762 where: short stacking energy: -237.666 Base-Backbone interact. energy: -0.490 local terms energy: -275.228036 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -69.537 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -950.226027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.226027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.626027 (E_RNA) where: Base-Base interactions energy: -542.165 where: short stacking energy: -236.286 Base-Backbone interact. energy: -0.440 local terms energy: -242.021270 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -60.428 Dist. restrs. and SS energy: -165.600 (S_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: 125 Temperature: 0.900000 Total energy: -1418.180156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.180156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.180156 (E_RNA) where: Base-Base interactions energy: -854.645 where: short stacking energy: -372.440 Base-Backbone interact. energy: 0.173 local terms energy: -383.708181 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -77.838 flat angles C4'-P-C4' energy: -77.859 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -110.959 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1364.767630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.767630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.767630 (E_RNA) where: Base-Base interactions energy: -816.046 where: short stacking energy: -350.380 Base-Backbone interact. energy: -1.185 local terms energy: -367.536381 where: bonds (distance) C4'-P energy: -70.213 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -109.509 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1277.020127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.020127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.820127 (E_RNA) where: Base-Base interactions energy: -750.224 where: short stacking energy: -327.673 Base-Backbone interact. energy: -0.322 local terms energy: -348.274418 where: bonds (distance) C4'-P energy: -73.363 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -73.660 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -97.005 Dist. restrs. and SS energy: -178.200 (S_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: 125 Temperature: 1.050000 Total energy: -1288.532771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.532771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.332771 (E_RNA) where: Base-Base interactions energy: -764.154 where: short stacking energy: -339.584 Base-Backbone interact. energy: -0.064 local terms energy: -346.115102 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -67.035 flat angles C4'-P-C4' energy: -74.350 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -102.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1181.664962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.664962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.464962 (E_RNA) where: Base-Base interactions energy: -690.009 where: short stacking energy: -291.774 Base-Backbone interact. energy: -1.030 local terms energy: -312.426042 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1108.159324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.159324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.559324 (E_RNA) where: Base-Base interactions energy: -614.232 where: short stacking energy: -272.704 Base-Backbone interact. energy: 0.654 local terms energy: -319.980598 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -73.008 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1066.034123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.034123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.434123 (E_RNA) where: Base-Base interactions energy: -585.239 where: short stacking energy: -277.986 Base-Backbone interact. energy: -1.037 local terms energy: -305.158018 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -69.715 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -87.274 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1005.908681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.908681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.508681 (E_RNA) where: Base-Base interactions energy: -547.906 where: short stacking energy: -228.726 Base-Backbone interact. energy: 3.147 local terms energy: -284.749902 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1023.953336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.753336 (E_RNA) where: Base-Base interactions energy: -632.008 where: short stacking energy: -256.497 Base-Backbone interact. energy: -1.559 local terms energy: -275.186329 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -950.651819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.651819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.251819 (E_RNA) where: Base-Base interactions energy: -511.798 where: short stacking energy: -214.323 Base-Backbone interact. energy: -0.927 local terms energy: -261.526488 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -68.111 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: -176.400 (S_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: 126 Temperature: 0.900000 Total energy: -1400.492546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.492546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.292546 (E_RNA) where: Base-Base interactions energy: -837.112 where: short stacking energy: -367.041 Base-Backbone interact. energy: -0.254 local terms energy: -384.927132 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -65.613 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -107.499 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1377.999988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.999988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.799988 (E_RNA) where: Base-Base interactions energy: -816.565 where: short stacking energy: -374.317 Base-Backbone interact. energy: -0.420 local terms energy: -382.815272 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -74.858 flat angles P-C4'-P energy: -55.549 tors. eta vs tors. theta energy: -122.332 Dist. restrs. and SS energy: -178.200 (S_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: 126 Temperature: 1.000000 Total energy: -1306.639271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.639271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.839271 (E_RNA) where: Base-Base interactions energy: -768.068 where: short stacking energy: -340.441 Base-Backbone interact. energy: 2.146 local terms energy: -367.917372 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -72.506 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -103.881 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1255.971899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.971899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.371899 (E_RNA) where: Base-Base interactions energy: -741.677 where: short stacking energy: -315.651 Base-Backbone interact. energy: 0.599 local terms energy: -340.294590 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -94.219 Dist. restrs. and SS energy: -174.600 (S_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: -1200.017858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.017858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.817858 (E_RNA) where: Base-Base interactions energy: -686.427 where: short stacking energy: -289.516 Base-Backbone interact. energy: -1.081 local terms energy: -334.309778 where: bonds (distance) C4'-P energy: -65.869 bonds (distance) P-C4' energy: -69.817 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -84.853 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1138.069855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.069855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.669855 (E_RNA) where: Base-Base interactions energy: -649.841 where: short stacking energy: -294.154 Base-Backbone interact. energy: -0.281 local terms energy: -311.547124 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -69.180 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1025.913223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.913223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.713223 (E_RNA) where: Base-Base interactions energy: -555.722 where: short stacking energy: -252.115 Base-Backbone interact. energy: 3.466 local terms energy: -295.457825 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -994.729012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.729012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.529012 (E_RNA) where: Base-Base interactions energy: -559.509 where: short stacking energy: -241.864 Base-Backbone interact. energy: -0.997 local terms energy: -256.022793 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -984.130407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.130407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.130407 (E_RNA) where: Base-Base interactions energy: -521.216 where: short stacking energy: -215.438 Base-Backbone interact. energy: -0.378 local terms energy: -282.535945 where: bonds (distance) C4'-P energy: -67.017 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -963.381044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.381044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.181044 (E_RNA) where: Base-Base interactions energy: -600.394 where: short stacking energy: -232.042 Base-Backbone interact. energy: -0.915 local terms energy: -246.872129 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1398.494342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.494342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.494342 (E_RNA) where: Base-Base interactions energy: -849.453 where: short stacking energy: -361.162 Base-Backbone interact. energy: -0.674 local terms energy: -368.367619 where: bonds (distance) C4'-P energy: -68.584 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -60.036 tors. eta vs tors. theta energy: -108.821 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1373.198941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.198941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.998941 (E_RNA) where: Base-Base interactions energy: -816.529 where: short stacking energy: -359.253 Base-Backbone interact. energy: -0.070 local terms energy: -378.399755 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -73.828 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -112.234 Dist. restrs. and SS energy: -178.200 (S_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: 127 Temperature: 1.000000 Total energy: -1307.281734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.281734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.881734 (E_RNA) where: Base-Base interactions energy: -786.020 where: short stacking energy: -345.103 Base-Backbone interact. energy: 1.480 local terms energy: -346.341247 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -98.990 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1204.881955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.881955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.481955 (E_RNA) where: Base-Base interactions energy: -715.069 where: short stacking energy: -306.524 Base-Backbone interact. energy: -0.082 local terms energy: -313.331670 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -89.048 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1222.548486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.548486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.348486 (E_RNA) where: Base-Base interactions energy: -717.599 where: short stacking energy: -303.702 Base-Backbone interact. energy: 1.037 local terms energy: -327.787287 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -92.317 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1113.769550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.769550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.569550 (E_RNA) where: Base-Base interactions energy: -615.356 where: short stacking energy: -279.272 Base-Backbone interact. energy: 0.086 local terms energy: -320.299760 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -68.053 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -77.269 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1053.727538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.727538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.127538 (E_RNA) where: Base-Base interactions energy: -584.867 where: short stacking energy: -250.052 Base-Backbone interact. energy: 2.341 local terms energy: -296.601660 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -66.793 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -991.834444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.834444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.634444 (E_RNA) where: Base-Base interactions energy: -541.122 where: short stacking energy: -231.660 Base-Backbone interact. energy: -0.166 local terms energy: -272.347186 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1016.365879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.365879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.165879 (E_RNA) where: Base-Base interactions energy: -554.913 where: short stacking energy: -249.525 Base-Backbone interact. energy: 0.026 local terms energy: -283.278745 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -70.454 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -960.436161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.436161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.836161 (E_RNA) where: Base-Base interactions energy: -584.081 where: short stacking energy: -223.230 Base-Backbone interact. energy: 0.644 local terms energy: -265.399672 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: -111.600 (S_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: 128 Temperature: 0.900000 Total energy: -1415.270290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.270290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.270290 (E_RNA) where: Base-Base interactions energy: -844.852 where: short stacking energy: -380.718 Base-Backbone interact. energy: -1.396 local terms energy: -389.021634 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -79.174 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -114.173 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1370.438039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.438039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.438039 (E_RNA) where: Base-Base interactions energy: -815.380 where: short stacking energy: -351.787 Base-Backbone interact. energy: 0.127 local terms energy: -375.184941 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -73.920 flat angles C4'-P-C4' energy: -73.824 flat angles P-C4'-P energy: -57.772 tors. eta vs tors. theta energy: -109.568 Dist. restrs. and SS energy: -180.000 (S_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: 128 Temperature: 1.000000 Total energy: -1287.017946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.017946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.817946 (E_RNA) where: Base-Base interactions energy: -777.092 where: short stacking energy: -333.821 Base-Backbone interact. energy: 0.433 local terms energy: -332.159030 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -69.530 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -99.767 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1199.985695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.985695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.785695 (E_RNA) where: Base-Base interactions energy: -712.722 where: short stacking energy: -314.115 Base-Backbone interact. energy: -0.532 local terms energy: -308.531729 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -70.339 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -84.128 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1211.731262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.731262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.531262 (E_RNA) where: Base-Base interactions energy: -700.777 where: short stacking energy: -303.512 Base-Backbone interact. energy: -0.655 local terms energy: -332.098872 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -97.335 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1093.170697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.170697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.770697 (E_RNA) where: Base-Base interactions energy: -617.913 where: short stacking energy: -264.989 Base-Backbone interact. energy: -0.691 local terms energy: -298.166763 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -81.232 Dist. restrs. and SS energy: -176.400 (S_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: -1040.377206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.377206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.377206 (E_RNA) where: Base-Base interactions energy: -586.912 where: short stacking energy: -273.493 Base-Backbone interact. energy: 0.050 local terms energy: -282.514637 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1002.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.173152 (E_RNA) where: Base-Base interactions energy: -560.582 where: short stacking energy: -248.804 Base-Backbone interact. energy: 0.195 local terms energy: -267.786371 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -977.581864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.581864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.381864 (E_RNA) where: Base-Base interactions energy: -536.065 where: short stacking energy: -231.619 Base-Backbone interact. energy: 0.037 local terms energy: -263.354424 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1003.151585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.151585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.151585 (E_RNA) where: Base-Base interactions energy: -615.605 where: short stacking energy: -252.102 Base-Backbone interact. energy: -0.347 local terms energy: -270.199916 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: -117.000 (S_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: 129 Temperature: 0.900000 Total energy: -1394.626683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.626683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.426683 (E_RNA) where: Base-Base interactions energy: -842.221 where: short stacking energy: -354.774 Base-Backbone interact. energy: -1.876 local terms energy: -372.329442 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -76.705 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -104.715 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1366.325039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.325039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.325039 (E_RNA) where: Base-Base interactions energy: -811.785 where: short stacking energy: -364.309 Base-Backbone interact. energy: -1.050 local terms energy: -373.490510 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -114.838 Dist. restrs. and SS energy: -180.000 (S_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: 129 Temperature: 1.000000 Total energy: -1305.212556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.212556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.012556 (E_RNA) where: Base-Base interactions energy: -770.326 where: short stacking energy: -327.825 Base-Backbone interact. energy: 1.029 local terms energy: -357.715655 where: bonds (distance) C4'-P energy: -60.669 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -59.629 tors. eta vs tors. theta energy: -96.719 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1256.397136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.397136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.997136 (E_RNA) where: Base-Base interactions energy: -744.652 where: short stacking energy: -334.098 Base-Backbone interact. energy: -1.239 local terms energy: -334.105716 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -97.297 Dist. restrs. and SS energy: -176.400 (S_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: 129 Temperature: 1.100000 Total energy: -1163.235185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.235185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.035185 (E_RNA) where: Base-Base interactions energy: -665.218 where: short stacking energy: -289.705 Base-Backbone interact. energy: -0.612 local terms energy: -319.205073 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1182.156602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.156602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.556602 (E_RNA) where: Base-Base interactions energy: -694.323 where: short stacking energy: -305.125 Base-Backbone interact. energy: -1.713 local terms energy: -311.519690 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -88.577 Dist. restrs. and SS energy: -174.600 (S_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: -1019.171914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.171914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.771914 (E_RNA) where: Base-Base interactions energy: -563.549 where: short stacking energy: -229.963 Base-Backbone interact. energy: -0.083 local terms energy: -279.140669 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: -176.400 (S_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: 129 Temperature: 1.250000 Total energy: -993.934710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.934710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.534710 (E_RNA) where: Base-Base interactions energy: -549.889 where: short stacking energy: -246.048 Base-Backbone interact. energy: 1.511 local terms energy: -269.156560 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -972.682026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.682026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.482026 (E_RNA) where: Base-Base interactions energy: -525.605 where: short stacking energy: -217.966 Base-Backbone interact. energy: -0.691 local terms energy: -268.186470 where: bonds (distance) C4'-P energy: -66.377 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -975.826225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.826225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.226225 (E_RNA) where: Base-Base interactions energy: -602.722 where: short stacking energy: -242.043 Base-Backbone interact. energy: 3.263 local terms energy: -264.766520 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: -111.600 (S_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: 130 Temperature: 0.900000 Total energy: -1412.714269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.714269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.514269 (E_RNA) where: Base-Base interactions energy: -859.971 where: short stacking energy: -363.901 Base-Backbone interact. energy: -1.185 local terms energy: -373.357663 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -70.159 flat angles C4'-P-C4' energy: -77.023 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -107.951 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1358.160161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.160161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.960161 (E_RNA) where: Base-Base interactions energy: -811.562 where: short stacking energy: -353.908 Base-Backbone interact. energy: -0.218 local terms energy: -368.180406 where: bonds (distance) C4'-P energy: -64.673 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -104.554 Dist. restrs. and SS energy: -178.200 (S_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: 130 Temperature: 1.000000 Total energy: -1297.716362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.716362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.716362 (E_RNA) where: Base-Base interactions energy: -787.875 where: short stacking energy: -340.915 Base-Backbone interact. energy: 7.488 local terms energy: -337.328622 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -68.979 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -98.681 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1246.716203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.716203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.316203 (E_RNA) where: Base-Base interactions energy: -724.640 where: short stacking energy: -330.019 Base-Backbone interact. energy: -0.492 local terms energy: -345.184204 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -74.130 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -101.752 Dist. restrs. and SS energy: -176.400 (S_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: -1274.236360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.236360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.436360 (E_RNA) where: Base-Base interactions energy: -752.694 where: short stacking energy: -342.469 Base-Backbone interact. energy: 0.585 local terms energy: -349.327486 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -78.595 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -102.913 Dist. restrs. and SS energy: -172.800 (S_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: 130 Temperature: 1.150000 Total energy: -1128.283071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.283071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.883071 (E_RNA) where: Base-Base interactions energy: -674.308 where: short stacking energy: -276.757 Base-Backbone interact. energy: -1.867 local terms energy: -275.708427 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1013.254649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.254649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.054649 (E_RNA) where: Base-Base interactions energy: -549.738 where: short stacking energy: -227.832 Base-Backbone interact. energy: -0.897 local terms energy: -284.419485 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1002.378457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.378457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.578457 (E_RNA) where: Base-Base interactions energy: -540.897 where: short stacking energy: -245.434 Base-Backbone interact. energy: -1.331 local terms energy: -287.350379 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -994.553535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.553535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.753535 (E_RNA) where: Base-Base interactions energy: -605.126 where: short stacking energy: -258.819 Base-Backbone interact. energy: -0.825 local terms energy: -269.803369 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -962.536304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.536304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.736304 (E_RNA) where: Base-Base interactions energy: -557.383 where: short stacking energy: -224.708 Base-Backbone interact. energy: -1.977 local terms energy: -230.376164 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: -172.800 (S_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: 131 Temperature: 0.900000 Total energy: -1413.357104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.357104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.557104 (E_RNA) where: Base-Base interactions energy: -860.878 where: short stacking energy: -371.502 Base-Backbone interact. energy: -0.612 local terms energy: -379.067588 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -60.916 tors. eta vs tors. theta energy: -115.055 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1372.311632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.311632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.111632 (E_RNA) where: Base-Base interactions energy: -827.382 where: short stacking energy: -352.320 Base-Backbone interact. energy: -0.537 local terms energy: -366.192484 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1318.244313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.244313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.044313 (E_RNA) where: Base-Base interactions energy: -799.914 where: short stacking energy: -341.208 Base-Backbone interact. energy: -0.629 local terms energy: -339.500490 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -70.546 flat angles P-C4'-P energy: -52.870 tors. eta vs tors. theta energy: -96.483 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1239.334110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.334110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.334110 (E_RNA) where: Base-Base interactions energy: -711.114 where: short stacking energy: -324.071 Base-Backbone interact. energy: -1.343 local terms energy: -346.877199 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -99.336 Dist. restrs. and SS energy: -180.000 (S_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: 131 Temperature: 1.100000 Total energy: -1243.443837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.443837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.043837 (E_RNA) where: Base-Base interactions energy: -760.165 where: short stacking energy: -323.077 Base-Backbone interact. energy: -1.219 local terms energy: -305.659508 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -100.919 Dist. restrs. and SS energy: -176.400 (S_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: 131 Temperature: 1.150000 Total energy: -1147.569198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.569198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.369198 (E_RNA) where: Base-Base interactions energy: -673.910 where: short stacking energy: -288.707 Base-Backbone interact. energy: 1.244 local terms energy: -296.702528 where: bonds (distance) C4'-P energy: -62.314 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1057.675951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.675951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.275951 (E_RNA) where: Base-Base interactions energy: -615.595 where: short stacking energy: -244.026 Base-Backbone interact. energy: -1.130 local terms energy: -264.550400 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1035.979504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.979504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.779504 (E_RNA) where: Base-Base interactions energy: -630.523 where: short stacking energy: -259.186 Base-Backbone interact. energy: 4.570 local terms energy: -285.826399 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -62.223 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -991.311998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.311998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.911998 (E_RNA) where: Base-Base interactions energy: -519.486 where: short stacking energy: -218.201 Base-Backbone interact. energy: 0.322 local terms energy: -295.748336 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -59.766 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -949.696755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.696755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.696755 (E_RNA) where: Base-Base interactions energy: -522.991 where: short stacking energy: -226.376 Base-Backbone interact. energy: -0.960 local terms energy: -254.745927 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: -171.000 (S_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: 132 Temperature: 0.900000 Total energy: -1418.180010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.180010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.980010 (E_RNA) where: Base-Base interactions energy: -868.828 where: short stacking energy: -369.786 Base-Backbone interact. energy: -1.958 local terms energy: -369.193979 where: bonds (distance) C4'-P energy: -66.109 bonds (distance) P-C4' energy: -72.165 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -58.280 tors. eta vs tors. theta energy: -110.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1383.911910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.911910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.911910 (E_RNA) where: Base-Base interactions energy: -840.035 where: short stacking energy: -373.606 Base-Backbone interact. energy: -0.399 local terms energy: -363.478122 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -57.305 tors. eta vs tors. theta energy: -108.655 Dist. restrs. and SS energy: -180.000 (S_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: 132 Temperature: 1.000000 Total energy: -1315.919448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.919448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.119448 (E_RNA) where: Base-Base interactions energy: -775.075 where: short stacking energy: -339.835 Base-Backbone interact. energy: 0.169 local terms energy: -368.213624 where: bonds (distance) C4'-P energy: -65.216 bonds (distance) P-C4' energy: -76.795 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -56.290 tors. eta vs tors. theta energy: -98.741 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1246.342511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.342511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.342511 (E_RNA) where: Base-Base interactions energy: -737.627 where: short stacking energy: -315.830 Base-Backbone interact. energy: -0.674 local terms energy: -328.041891 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -72.799 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -101.304 Dist. restrs. and SS energy: -180.000 (S_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: 132 Temperature: 1.100000 Total energy: -1218.450905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.450905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.250905 (E_RNA) where: Base-Base interactions energy: -720.738 where: short stacking energy: -304.116 Base-Backbone interact. energy: -1.143 local terms energy: -318.370272 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -91.505 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1137.117378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.117378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.317378 (E_RNA) where: Base-Base interactions energy: -659.117 where: short stacking energy: -279.386 Base-Backbone interact. energy: -0.266 local terms energy: -304.935181 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -80.392 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1064.993447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.993447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.793447 (E_RNA) where: Base-Base interactions energy: -613.256 where: short stacking energy: -258.950 Base-Backbone interact. energy: 2.425 local terms energy: -275.962790 where: bonds (distance) C4'-P energy: -63.810 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1058.423580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.423580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.423580 (E_RNA) where: Base-Base interactions energy: -640.728 where: short stacking energy: -247.699 Base-Backbone interact. energy: -0.870 local terms energy: -299.825125 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1008.683256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.683256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.483256 (E_RNA) where: Base-Base interactions energy: -556.222 where: short stacking energy: -239.514 Base-Backbone interact. energy: -0.458 local terms energy: -273.803262 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -47.568 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -983.403699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.403699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.403699 (E_RNA) where: Base-Base interactions energy: -537.093 where: short stacking energy: -230.257 Base-Backbone interact. energy: -0.749 local terms energy: -265.561063 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: -180.000 (S_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: 133 Temperature: 0.900000 Total energy: -1405.830882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.830882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.830882 (E_RNA) where: Base-Base interactions energy: -850.915 where: short stacking energy: -376.064 Base-Backbone interact. energy: -0.190 local terms energy: -374.726472 where: bonds (distance) C4'-P energy: -63.108 bonds (distance) P-C4' energy: -68.146 flat angles C4'-P-C4' energy: -75.577 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -112.762 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1357.586476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.586476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.586476 (E_RNA) where: Base-Base interactions energy: -812.237 where: short stacking energy: -348.179 Base-Backbone interact. energy: -0.588 local terms energy: -364.760776 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -112.849 Dist. restrs. and SS energy: -180.000 (S_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: 133 Temperature: 1.000000 Total energy: -1300.166073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.166073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.766073 (E_RNA) where: Base-Base interactions energy: -783.943 where: short stacking energy: -339.786 Base-Backbone interact. energy: -1.076 local terms energy: -338.747570 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -95.063 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1262.856865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.856865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.656865 (E_RNA) where: Base-Base interactions energy: -739.056 where: short stacking energy: -310.830 Base-Backbone interact. energy: -0.302 local terms energy: -345.298451 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -95.694 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1217.466496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.466496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.266496 (E_RNA) where: Base-Base interactions energy: -710.464 where: short stacking energy: -300.893 Base-Backbone interact. energy: -1.134 local terms energy: -327.668557 where: bonds (distance) C4'-P energy: -67.631 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -87.977 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1052.248224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.248224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.048224 (E_RNA) where: Base-Base interactions energy: -576.966 where: short stacking energy: -255.313 Base-Backbone interact. energy: -0.484 local terms energy: -296.598441 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1030.519692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.519692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.919692 (E_RNA) where: Base-Base interactions energy: -564.715 where: short stacking energy: -244.266 Base-Backbone interact. energy: -1.356 local terms energy: -289.849236 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1035.001148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.001148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.801148 (E_RNA) where: Base-Base interactions energy: -636.368 where: short stacking energy: -276.381 Base-Backbone interact. energy: -0.919 local terms energy: -282.514429 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -73.959 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -995.911291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.911291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.511291 (E_RNA) where: Base-Base interactions energy: -551.143 where: short stacking energy: -234.212 Base-Backbone interact. energy: 0.055 local terms energy: -268.423209 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -949.218280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.218280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.018280 (E_RNA) where: Base-Base interactions energy: -526.437 where: short stacking energy: -216.446 Base-Backbone interact. energy: -0.848 local terms energy: -243.733118 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1400.887753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.887753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.887753 (E_RNA) where: Base-Base interactions energy: -836.644 where: short stacking energy: -376.013 Base-Backbone interact. energy: -0.041 local terms energy: -384.202990 where: bonds (distance) C4'-P energy: -65.539 bonds (distance) P-C4' energy: -70.120 flat angles C4'-P-C4' energy: -71.992 flat angles P-C4'-P energy: -61.886 tors. eta vs tors. theta energy: -114.665 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1390.368533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.368533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.168533 (E_RNA) where: Base-Base interactions energy: -847.941 where: short stacking energy: -367.968 Base-Backbone interact. energy: -0.847 local terms energy: -363.379987 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -82.597 flat angles P-C4'-P energy: -51.850 tors. eta vs tors. theta energy: -112.580 Dist. restrs. and SS energy: -178.200 (S_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: 134 Temperature: 1.000000 Total energy: -1282.455512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.455512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.255512 (E_RNA) where: Base-Base interactions energy: -763.580 where: short stacking energy: -335.225 Base-Backbone interact. energy: -0.565 local terms energy: -340.110050 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -66.197 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -97.131 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1280.208225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.208225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.008225 (E_RNA) where: Base-Base interactions energy: -749.827 where: short stacking energy: -327.340 Base-Backbone interact. energy: 5.021 local terms energy: -357.201717 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -68.551 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1234.295903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.295903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.095903 (E_RNA) where: Base-Base interactions energy: -719.472 where: short stacking energy: -310.293 Base-Backbone interact. energy: -0.037 local terms energy: -336.587574 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -72.498 flat angles P-C4'-P energy: -55.519 tors. eta vs tors. theta energy: -95.397 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1051.821822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.821822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.421822 (E_RNA) where: Base-Base interactions energy: -576.641 where: short stacking energy: -244.691 Base-Backbone interact. energy: 4.511 local terms energy: -303.292246 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -70.857 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1067.996476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.996476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.396476 (E_RNA) where: Base-Base interactions energy: -654.969 where: short stacking energy: -279.735 Base-Backbone interact. energy: -0.662 local terms energy: -291.764919 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: -120.600 (S_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: 134 Temperature: 1.250000 Total energy: -1022.406881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.406881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.206881 (E_RNA) where: Base-Base interactions energy: -559.320 where: short stacking energy: -239.749 Base-Backbone interact. energy: 1.562 local terms energy: -286.449581 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -984.972193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.972193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.572193 (E_RNA) where: Base-Base interactions energy: -547.800 where: short stacking energy: -220.182 Base-Backbone interact. energy: -1.267 local terms energy: -259.504851 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -951.576893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.576893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.176893 (E_RNA) where: Base-Base interactions energy: -529.380 where: short stacking energy: -214.584 Base-Backbone interact. energy: 1.551 local terms energy: -247.348663 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1392.897605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.897605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.897605 (E_RNA) where: Base-Base interactions energy: -836.649 where: short stacking energy: -366.045 Base-Backbone interact. energy: -0.392 local terms energy: -375.857178 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -66.448 flat angles C4'-P-C4' energy: -79.613 flat angles P-C4'-P energy: -58.975 tors. eta vs tors. theta energy: -108.994 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1371.781875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.781875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.781875 (E_RNA) where: Base-Base interactions energy: -823.557 where: short stacking energy: -345.752 Base-Backbone interact. energy: -1.310 local terms energy: -366.914037 where: bonds (distance) C4'-P energy: -61.781 bonds (distance) P-C4' energy: -65.483 flat angles C4'-P-C4' energy: -77.648 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -108.831 Dist. restrs. and SS energy: -180.000 (S_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: 135 Temperature: 1.000000 Total energy: -1270.509705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.509705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.109705 (E_RNA) where: Base-Base interactions energy: -751.694 where: short stacking energy: -336.663 Base-Backbone interact. energy: 0.416 local terms energy: -342.831381 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -97.071 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1234.104682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.104682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.904682 (E_RNA) where: Base-Base interactions energy: -725.929 where: short stacking energy: -309.861 Base-Backbone interact. energy: -0.517 local terms energy: -329.458973 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1234.112404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.112404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.712404 (E_RNA) where: Base-Base interactions energy: -732.577 where: short stacking energy: -316.868 Base-Backbone interact. energy: -1.102 local terms energy: -324.033433 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -88.223 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1073.288535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.288535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.088535 (E_RNA) where: Base-Base interactions energy: -651.300 where: short stacking energy: -276.918 Base-Backbone interact. energy: 0.492 local terms energy: -307.281288 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1061.218528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.218528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.618528 (E_RNA) where: Base-Base interactions energy: -584.840 where: short stacking energy: -255.392 Base-Backbone interact. energy: -0.440 local terms energy: -301.338269 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -978.972089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.972089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.572089 (E_RNA) where: Base-Base interactions energy: -546.604 where: short stacking energy: -242.698 Base-Backbone interact. energy: -0.255 local terms energy: -255.712305 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -988.649422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.649422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.649422 (E_RNA) where: Base-Base interactions energy: -546.429 where: short stacking energy: -242.368 Base-Backbone interact. energy: 1.875 local terms energy: -264.095621 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: -180.000 (S_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: 135 Temperature: 1.350000 Total energy: -966.343630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.343630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.343630 (E_RNA) where: Base-Base interactions energy: -537.227 where: short stacking energy: -206.841 Base-Backbone interact. energy: -1.552 local terms energy: -247.564813 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1393.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.121350 (E_RNA) where: Base-Base interactions energy: -846.284 where: short stacking energy: -368.455 Base-Backbone interact. energy: -0.439 local terms energy: -370.397938 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -114.069 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1375.174240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.174240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.174240 (E_RNA) where: Base-Base interactions energy: -822.735 where: short stacking energy: -338.285 Base-Backbone interact. energy: 0.514 local terms energy: -372.953522 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -79.063 flat angles C4'-P-C4' energy: -72.255 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -104.774 Dist. restrs. and SS energy: -180.000 (S_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: 136 Temperature: 1.000000 Total energy: -1318.986150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.986150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.586150 (E_RNA) where: Base-Base interactions energy: -786.474 where: short stacking energy: -355.852 Base-Backbone interact. energy: 0.418 local terms energy: -356.529489 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -72.477 flat angles P-C4'-P energy: -50.044 tors. eta vs tors. theta energy: -103.580 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1236.900597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.900597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.900597 (E_RNA) where: Base-Base interactions energy: -731.577 where: short stacking energy: -307.325 Base-Backbone interact. energy: -0.295 local terms energy: -325.029365 where: bonds (distance) C4'-P energy: -65.863 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -88.509 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1235.905400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.905400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.705400 (E_RNA) where: Base-Base interactions energy: -727.370 where: short stacking energy: -313.722 Base-Backbone interact. energy: 0.210 local terms energy: -339.544653 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -94.313 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1057.830103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.830103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.230103 (E_RNA) where: Base-Base interactions energy: -651.332 where: short stacking energy: -279.237 Base-Backbone interact. energy: -1.435 local terms energy: -284.463362 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: -120.600 (S_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: 136 Temperature: 1.200000 Total energy: -1015.199488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.199488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.999488 (E_RNA) where: Base-Base interactions energy: -544.258 where: short stacking energy: -237.974 Base-Backbone interact. energy: -1.216 local terms energy: -291.524900 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -70.304 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -993.161401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.161401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.361401 (E_RNA) where: Base-Base interactions energy: -565.308 where: short stacking energy: -235.375 Base-Backbone interact. energy: 7.409 local terms energy: -262.462470 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -991.001009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.001009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.601009 (E_RNA) where: Base-Base interactions energy: -535.858 where: short stacking energy: -220.602 Base-Backbone interact. energy: 0.184 local terms energy: -278.926883 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -67.413 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -945.529124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.529124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.929124 (E_RNA) where: Base-Base interactions energy: -507.085 where: short stacking energy: -214.481 Base-Backbone interact. energy: 0.631 local terms energy: -273.475346 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1391.651621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.651621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.651621 (E_RNA) where: Base-Base interactions energy: -832.145 where: short stacking energy: -361.470 Base-Backbone interact. energy: -0.379 local terms energy: -379.126952 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -60.490 tors. eta vs tors. theta energy: -108.653 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1380.061312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.061312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.861312 (E_RNA) where: Base-Base interactions energy: -839.086 where: short stacking energy: -363.187 Base-Backbone interact. energy: -1.366 local terms energy: -361.408754 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -110.235 Dist. restrs. and SS energy: -178.200 (S_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: 137 Temperature: 1.000000 Total energy: -1303.271011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.271011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.871011 (E_RNA) where: Base-Base interactions energy: -778.445 where: short stacking energy: -330.346 Base-Backbone interact. energy: -0.699 local terms energy: -347.726672 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -65.439 flat angles C4'-P-C4' energy: -81.052 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -97.773 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1230.605950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.605950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.405950 (E_RNA) where: Base-Base interactions energy: -720.680 where: short stacking energy: -308.557 Base-Backbone interact. energy: -0.885 local terms energy: -330.840555 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -71.712 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -85.880 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1236.710151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.710151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.710151 (E_RNA) where: Base-Base interactions energy: -732.947 where: short stacking energy: -305.927 Base-Backbone interact. energy: -0.890 local terms energy: -322.873028 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -52.113 tors. eta vs tors. theta energy: -86.024 Dist. restrs. and SS energy: -180.000 (S_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: 137 Temperature: 1.150000 Total energy: -1042.013329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.013329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.813329 (E_RNA) where: Base-Base interactions energy: -575.693 where: short stacking energy: -264.028 Base-Backbone interact. energy: -0.881 local terms energy: -287.238969 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1064.901951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.901951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.101951 (E_RNA) where: Base-Base interactions energy: -646.444 where: short stacking energy: -267.883 Base-Backbone interact. energy: -1.232 local terms energy: -298.425280 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -118.800 (S_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: 137 Temperature: 1.250000 Total energy: -1020.339374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.339374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.339374 (E_RNA) where: Base-Base interactions energy: -570.427 where: short stacking energy: -242.735 Base-Backbone interact. energy: -0.712 local terms energy: -278.200018 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -975.569528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.569528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.969528 (E_RNA) where: Base-Base interactions energy: -523.225 where: short stacking energy: -221.847 Base-Backbone interact. energy: -0.949 local terms energy: -276.796145 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -71.288 flat angles C4'-P-C4' energy: -63.662 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: -174.600 (S_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: 137 Temperature: 1.350000 Total energy: -978.992482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.992482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.792482 (E_RNA) where: Base-Base interactions energy: -529.002 where: short stacking energy: -218.284 Base-Backbone interact. energy: -1.486 local terms energy: -270.305245 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1393.910043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.910043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.910043 (E_RNA) where: Base-Base interactions energy: -830.308 where: short stacking energy: -360.997 Base-Backbone interact. energy: -1.133 local terms energy: -382.469574 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -70.145 flat angles C4'-P-C4' energy: -77.784 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -115.348 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1376.588416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.588416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.388416 (E_RNA) where: Base-Base interactions energy: -830.460 where: short stacking energy: -359.151 Base-Backbone interact. energy: -1.045 local terms energy: -366.882923 where: bonds (distance) C4'-P energy: -66.802 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -73.170 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -110.521 Dist. restrs. and SS energy: -178.200 (S_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: 138 Temperature: 1.000000 Total energy: -1312.202129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.202129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.202129 (E_RNA) where: Base-Base interactions energy: -775.308 where: short stacking energy: -339.467 Base-Backbone interact. energy: -1.047 local terms energy: -355.847680 where: bonds (distance) C4'-P energy: -62.757 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -79.025 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -100.351 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1249.975279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.975279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.975279 (E_RNA) where: Base-Base interactions energy: -736.262 where: short stacking energy: -321.589 Base-Backbone interact. energy: -0.726 local terms energy: -332.986917 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1227.845278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.845278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.245278 (E_RNA) where: Base-Base interactions energy: -718.686 where: short stacking energy: -317.397 Base-Backbone interact. energy: -0.731 local terms energy: -333.828642 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -65.434 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: -174.600 (S_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: 138 Temperature: 1.150000 Total energy: -1066.984440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.984440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.584440 (E_RNA) where: Base-Base interactions energy: -595.647 where: short stacking energy: -267.777 Base-Backbone interact. energy: -1.480 local terms energy: -293.457800 where: bonds (distance) C4'-P energy: -62.725 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1052.013292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.013292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.613292 (E_RNA) where: Base-Base interactions energy: -635.635 where: short stacking energy: -276.032 Base-Backbone interact. energy: -1.822 local terms energy: -292.155913 where: bonds (distance) C4'-P energy: -57.852 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -76.849 Dist. restrs. and SS energy: -122.400 (S_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: 138 Temperature: 1.250000 Total energy: -1025.120412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.120412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.120412 (E_RNA) where: Base-Base interactions energy: -567.613 where: short stacking energy: -247.274 Base-Backbone interact. energy: -0.591 local terms energy: -276.916625 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -993.335211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.335211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.735211 (E_RNA) where: Base-Base interactions energy: -562.229 where: short stacking energy: -232.389 Base-Backbone interact. energy: 7.361 local terms energy: -263.866793 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -965.882818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.882818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.882818 (E_RNA) where: Base-Base interactions energy: -538.729 where: short stacking energy: -217.871 Base-Backbone interact. energy: -0.357 local terms energy: -246.796853 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1407.997742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.997742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.997742 (E_RNA) where: Base-Base interactions energy: -844.695 where: short stacking energy: -369.721 Base-Backbone interact. energy: -0.163 local terms energy: -383.139941 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -74.615 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -116.490 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1367.212142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.212142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.012142 (E_RNA) where: Base-Base interactions energy: -832.057 where: short stacking energy: -369.416 Base-Backbone interact. energy: -1.784 local terms energy: -355.171510 where: bonds (distance) C4'-P energy: -62.225 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -114.091 Dist. restrs. and SS energy: -178.200 (S_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: 139 Temperature: 1.000000 Total energy: -1298.119037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.119037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.919037 (E_RNA) where: Base-Base interactions energy: -785.340 where: short stacking energy: -339.875 Base-Backbone interact. energy: 0.557 local terms energy: -344.135623 where: bonds (distance) C4'-P energy: -66.894 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -95.209 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1257.521943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.521943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.521943 (E_RNA) where: Base-Base interactions energy: -754.633 where: short stacking energy: -319.218 Base-Backbone interact. energy: -1.178 local terms energy: -321.710218 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1220.954582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.954582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.954582 (E_RNA) where: Base-Base interactions energy: -710.616 where: short stacking energy: -302.907 Base-Backbone interact. energy: 1.603 local terms energy: -331.941235 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -82.022 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1103.001394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.001394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.601394 (E_RNA) where: Base-Base interactions energy: -678.414 where: short stacking energy: -281.551 Base-Backbone interact. energy: -0.579 local terms energy: -301.608267 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -61.031 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: -122.400 (S_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: 139 Temperature: 1.200000 Total energy: -1003.480539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.480539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.280539 (E_RNA) where: Base-Base interactions energy: -550.271 where: short stacking energy: -227.115 Base-Backbone interact. energy: 1.300 local terms energy: -276.309211 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1016.168016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.168016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.968016 (E_RNA) where: Base-Base interactions energy: -553.792 where: short stacking energy: -236.047 Base-Backbone interact. energy: -0.442 local terms energy: -283.733413 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -67.541 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -69.898 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -975.198000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.198000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.198000 (E_RNA) where: Base-Base interactions energy: -545.641 where: short stacking energy: -234.478 Base-Backbone interact. energy: 1.028 local terms energy: -250.584603 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -967.180398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.180398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.980398 (E_RNA) where: Base-Base interactions energy: -533.423 where: short stacking energy: -221.904 Base-Backbone interact. energy: 1.087 local terms energy: -256.644770 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1407.886669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.886669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.686669 (E_RNA) where: Base-Base interactions energy: -831.116 where: short stacking energy: -354.615 Base-Backbone interact. energy: -0.607 local terms energy: -397.963435 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -76.512 flat angles C4'-P-C4' energy: -79.361 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -115.879 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1353.436416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.436416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.436416 (E_RNA) where: Base-Base interactions energy: -823.252 where: short stacking energy: -372.228 Base-Backbone interact. energy: -1.194 local terms energy: -348.990164 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -77.473 flat angles P-C4'-P energy: -50.617 tors. eta vs tors. theta energy: -109.831 Dist. restrs. and SS energy: -180.000 (S_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: 140 Temperature: 1.000000 Total energy: -1292.436894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.436894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.236894 (E_RNA) where: Base-Base interactions energy: -780.328 where: short stacking energy: -333.794 Base-Backbone interact. energy: 1.019 local terms energy: -334.928337 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -91.346 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1287.382326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.382326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.382326 (E_RNA) where: Base-Base interactions energy: -752.139 where: short stacking energy: -336.706 Base-Backbone interact. energy: 3.649 local terms energy: -358.892053 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -71.544 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -104.432 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1244.082391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.082391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.882391 (E_RNA) where: Base-Base interactions energy: -737.530 where: short stacking energy: -316.584 Base-Backbone interact. energy: -0.644 local terms energy: -327.709151 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -74.673 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -90.713 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1118.324122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.324122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.524122 (E_RNA) where: Base-Base interactions energy: -689.049 where: short stacking energy: -294.699 Base-Backbone interact. energy: 1.977 local terms energy: -312.452951 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1038.383364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.183364 (E_RNA) where: Base-Base interactions energy: -586.842 where: short stacking energy: -264.116 Base-Backbone interact. energy: -3.727 local terms energy: -269.614082 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -989.119810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.119810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.519810 (E_RNA) where: Base-Base interactions energy: -568.565 where: short stacking energy: -249.139 Base-Backbone interact. energy: 1.184 local terms energy: -247.139652 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -986.430727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.430727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.230727 (E_RNA) where: Base-Base interactions energy: -557.841 where: short stacking energy: -236.401 Base-Backbone interact. energy: -0.457 local terms energy: -249.932383 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: -178.200 (S_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: 140 Temperature: 1.350000 Total energy: -943.812401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.812401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.412401 (E_RNA) where: Base-Base interactions energy: -522.976 where: short stacking energy: -222.709 Base-Backbone interact. energy: 1.814 local terms energy: -246.250284 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1384.660886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.660886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.660886 (E_RNA) where: Base-Base interactions energy: -817.520 where: short stacking energy: -344.469 Base-Backbone interact. energy: -1.962 local terms energy: -385.178775 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -107.912 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1386.156852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.156852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.956852 (E_RNA) where: Base-Base interactions energy: -836.178 where: short stacking energy: -360.351 Base-Backbone interact. energy: 0.463 local terms energy: -372.241321 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -110.966 Dist. restrs. and SS energy: -178.200 (S_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: 141 Temperature: 1.000000 Total energy: -1287.989755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.989755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.989755 (E_RNA) where: Base-Base interactions energy: -768.467 where: short stacking energy: -322.162 Base-Backbone interact. energy: -1.374 local terms energy: -338.148619 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -55.563 tors. eta vs tors. theta energy: -90.600 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1300.508679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.508679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.308679 (E_RNA) where: Base-Base interactions energy: -771.400 where: short stacking energy: -319.403 Base-Backbone interact. energy: -0.415 local terms energy: -350.493544 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -102.009 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1164.820049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.820049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.220049 (E_RNA) where: Base-Base interactions energy: -670.849 where: short stacking energy: -288.196 Base-Backbone interact. energy: 2.935 local terms energy: -322.306072 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1100.146755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.146755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.346755 (E_RNA) where: Base-Base interactions energy: -687.816 where: short stacking energy: -270.930 Base-Backbone interact. energy: -0.368 local terms energy: -293.162213 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1084.671446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.671446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.071446 (E_RNA) where: Base-Base interactions energy: -594.670 where: short stacking energy: -268.150 Base-Backbone interact. energy: -0.379 local terms energy: -315.022605 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1000.227067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.227067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.227067 (E_RNA) where: Base-Base interactions energy: -563.408 where: short stacking energy: -236.705 Base-Backbone interact. energy: -0.910 local terms energy: -255.909184 where: bonds (distance) C4'-P energy: -64.437 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -976.971397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.971397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.971397 (E_RNA) where: Base-Base interactions energy: -532.944 where: short stacking energy: -240.396 Base-Backbone interact. energy: -0.967 local terms energy: -272.060350 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: -171.000 (S_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: 141 Temperature: 1.350000 Total energy: -961.223655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.223655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.223655 (E_RNA) where: Base-Base interactions energy: -516.474 where: short stacking energy: -218.431 Base-Backbone interact. energy: -0.278 local terms energy: -264.470928 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -61.530 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: -180.000 (S_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: -1407.889076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.889076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.889076 (E_RNA) where: Base-Base interactions energy: -850.409 where: short stacking energy: -374.876 Base-Backbone interact. energy: -1.214 local terms energy: -376.265801 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -72.175 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -117.082 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1372.561717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.561717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.161717 (E_RNA) where: Base-Base interactions energy: -808.569 where: short stacking energy: -356.848 Base-Backbone interact. energy: -0.184 local terms energy: -387.408115 where: bonds (distance) C4'-P energy: -68.369 bonds (distance) P-C4' energy: -66.382 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -115.155 Dist. restrs. and SS energy: -176.400 (S_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: 142 Temperature: 1.000000 Total energy: -1333.022641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.022641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.022641 (E_RNA) where: Base-Base interactions energy: -789.322 where: short stacking energy: -331.268 Base-Backbone interact. energy: -0.361 local terms energy: -363.339413 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -80.264 flat angles P-C4'-P energy: -49.741 tors. eta vs tors. theta energy: -102.966 Dist. restrs. and SS energy: -180.000 (S_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: 142 Temperature: 1.050000 Total energy: -1282.471806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.471806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.271806 (E_RNA) where: Base-Base interactions energy: -764.246 where: short stacking energy: -325.683 Base-Backbone interact. energy: 0.216 local terms energy: -340.241721 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -70.532 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -89.805 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1195.039294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.439294 (E_RNA) where: Base-Base interactions energy: -706.423 where: short stacking energy: -296.314 Base-Backbone interact. energy: -1.279 local terms energy: -312.737538 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -86.455 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1125.564398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.564398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.964398 (E_RNA) where: Base-Base interactions energy: -695.930 where: short stacking energy: -296.426 Base-Backbone interact. energy: -0.400 local terms energy: -308.634499 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -85.352 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1036.553574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.353574 (E_RNA) where: Base-Base interactions energy: -572.945 where: short stacking energy: -251.222 Base-Backbone interact. energy: -1.537 local terms energy: -283.871977 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1018.418677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.418677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.418677 (E_RNA) where: Base-Base interactions energy: -577.300 where: short stacking energy: -245.875 Base-Backbone interact. energy: -0.994 local terms energy: -260.124374 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -968.337352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.337352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.337352 (E_RNA) where: Base-Base interactions energy: -535.152 where: short stacking energy: -245.352 Base-Backbone interact. energy: -0.591 local terms energy: -261.594634 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -932.390014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.390014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.390014 (E_RNA) where: Base-Base interactions energy: -521.920 where: short stacking energy: -205.417 Base-Backbone interact. energy: 0.997 local terms energy: -240.467430 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: -171.000 (S_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: -1415.539352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.539352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.339352 (E_RNA) where: Base-Base interactions energy: -846.613 where: short stacking energy: -373.724 Base-Backbone interact. energy: -0.583 local terms energy: -390.143132 where: bonds (distance) C4'-P energy: -73.565 bonds (distance) P-C4' energy: -70.938 flat angles C4'-P-C4' energy: -72.896 flat angles P-C4'-P energy: -59.336 tors. eta vs tors. theta energy: -113.408 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1351.110896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.110896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.910896 (E_RNA) where: Base-Base interactions energy: -815.708 where: short stacking energy: -342.441 Base-Backbone interact. energy: -0.214 local terms energy: -356.988844 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -73.692 flat angles P-C4'-P energy: -59.297 tors. eta vs tors. theta energy: -108.049 Dist. restrs. and SS energy: -178.200 (S_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: 143 Temperature: 1.000000 Total energy: -1345.351056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.351056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.151056 (E_RNA) where: Base-Base interactions energy: -796.253 where: short stacking energy: -342.725 Base-Backbone interact. energy: -1.011 local terms energy: -369.887058 where: bonds (distance) C4'-P energy: -76.721 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -104.681 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1277.524194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.524194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.324194 (E_RNA) where: Base-Base interactions energy: -747.299 where: short stacking energy: -319.429 Base-Backbone interact. energy: -1.238 local terms energy: -350.787246 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -74.570 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -92.473 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1225.567119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.567119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.567119 (E_RNA) where: Base-Base interactions energy: -699.761 where: short stacking energy: -311.807 Base-Backbone interact. energy: -0.195 local terms energy: -345.610368 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -95.331 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1098.382497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.382497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.782497 (E_RNA) where: Base-Base interactions energy: -684.661 where: short stacking energy: -287.447 Base-Backbone interact. energy: -1.223 local terms energy: -291.898987 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -82.307 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1033.026525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.026525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.626525 (E_RNA) where: Base-Base interactions energy: -587.757 where: short stacking energy: -250.808 Base-Backbone interact. energy: -0.671 local terms energy: -268.198320 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -64.792 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1018.144458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.144458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.744458 (E_RNA) where: Base-Base interactions energy: -552.544 where: short stacking energy: -240.226 Base-Backbone interact. energy: -1.653 local terms energy: -287.547717 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -68.416 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -999.269790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.069790 (E_RNA) where: Base-Base interactions energy: -535.213 where: short stacking energy: -235.730 Base-Backbone interact. energy: 3.990 local terms energy: -289.846743 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -68.720 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -952.203306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.203306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.803306 (E_RNA) where: Base-Base interactions energy: -504.459 where: short stacking energy: -209.217 Base-Backbone interact. energy: -1.131 local terms energy: -270.212803 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: -176.400 (S_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: 144 Temperature: 0.900000 Total energy: -1411.446126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.446126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.446126 (E_RNA) where: Base-Base interactions energy: -843.636 where: short stacking energy: -369.123 Base-Backbone interact. energy: -1.602 local terms energy: -386.208429 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -66.228 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -109.921 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1368.333316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.333316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.333316 (E_RNA) where: Base-Base interactions energy: -813.404 where: short stacking energy: -347.512 Base-Backbone interact. energy: -0.208 local terms energy: -374.721079 where: bonds (distance) C4'-P energy: -71.368 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -103.748 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1281.320843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.320843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.320843 (E_RNA) where: Base-Base interactions energy: -761.564 where: short stacking energy: -320.439 Base-Backbone interact. energy: -1.914 local terms energy: -337.842346 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -78.781 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -94.465 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1327.155458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.155458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.155458 (E_RNA) where: Base-Base interactions energy: -783.118 where: short stacking energy: -334.440 Base-Backbone interact. energy: -0.189 local terms energy: -363.848895 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -70.152 flat angles P-C4'-P energy: -53.372 tors. eta vs tors. theta energy: -116.569 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1181.874895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.874895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.874895 (E_RNA) where: Base-Base interactions energy: -669.942 where: short stacking energy: -313.379 Base-Backbone interact. energy: -0.575 local terms energy: -331.357649 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -66.531 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -93.170 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1109.804867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.804867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.004867 (E_RNA) where: Base-Base interactions energy: -683.740 where: short stacking energy: -275.564 Base-Backbone interact. energy: -0.673 local terms energy: -306.592240 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -79.942 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1030.207972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.207972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.007972 (E_RNA) where: Base-Base interactions energy: -564.683 where: short stacking energy: -249.763 Base-Backbone interact. energy: -0.785 local terms energy: -286.540128 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1016.892721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.892721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.492721 (E_RNA) where: Base-Base interactions energy: -556.768 where: short stacking energy: -239.686 Base-Backbone interact. energy: -0.495 local terms energy: -283.229507 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -61.914 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -965.974747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.974747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.574747 (E_RNA) where: Base-Base interactions energy: -546.632 where: short stacking energy: -237.968 Base-Backbone interact. energy: 1.443 local terms energy: -244.385822 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -964.446650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.446650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.646650 (E_RNA) where: Base-Base interactions energy: -543.810 where: short stacking energy: -235.666 Base-Backbone interact. energy: 0.007 local terms energy: -247.842941 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: -172.800 (S_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: 145 Temperature: 0.900000 Total energy: -1413.812884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.812884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.612884 (E_RNA) where: Base-Base interactions energy: -858.000 where: short stacking energy: -378.930 Base-Backbone interact. energy: -1.964 local terms energy: -375.649438 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -74.384 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -113.258 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1355.579723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.579723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.379723 (E_RNA) where: Base-Base interactions energy: -808.504 where: short stacking energy: -357.693 Base-Backbone interact. energy: -0.042 local terms energy: -368.833202 where: bonds (distance) C4'-P energy: -69.162 bonds (distance) P-C4' energy: -66.988 flat angles C4'-P-C4' energy: -79.495 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -105.290 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1290.399690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.399690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.399690 (E_RNA) where: Base-Base interactions energy: -758.870 where: short stacking energy: -325.415 Base-Backbone interact. energy: -0.791 local terms energy: -350.738597 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -82.741 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -90.673 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1310.600341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.600341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.600341 (E_RNA) where: Base-Base interactions energy: -769.641 where: short stacking energy: -326.919 Base-Backbone interact. energy: -0.432 local terms energy: -360.528017 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -108.195 Dist. restrs. and SS energy: -180.000 (S_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: 145 Temperature: 1.100000 Total energy: -1168.606643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.606643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.606643 (E_RNA) where: Base-Base interactions energy: -667.269 where: short stacking energy: -291.261 Base-Backbone interact. energy: -0.271 local terms energy: -321.067118 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -89.084 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1113.041588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.041588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.841588 (E_RNA) where: Base-Base interactions energy: -702.698 where: short stacking energy: -299.888 Base-Backbone interact. energy: -0.570 local terms energy: -294.573668 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -78.318 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1044.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.000339 (E_RNA) where: Base-Base interactions energy: -586.006 where: short stacking energy: -256.205 Base-Backbone interact. energy: -0.275 local terms energy: -285.720229 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -999.795756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.795756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.595756 (E_RNA) where: Base-Base interactions energy: -551.299 where: short stacking energy: -222.933 Base-Backbone interact. energy: -1.059 local terms energy: -269.238321 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -995.198732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.198732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.398732 (E_RNA) where: Base-Base interactions energy: -552.185 where: short stacking energy: -236.463 Base-Backbone interact. energy: -0.619 local terms energy: -269.595232 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -986.580082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.980082 (E_RNA) where: Base-Base interactions energy: -554.949 where: short stacking energy: -236.780 Base-Backbone interact. energy: -0.301 local terms energy: -256.729983 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: -174.600 (S_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: 146 Temperature: 0.900000 Total energy: -1412.637817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.637817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.437817 (E_RNA) where: Base-Base interactions energy: -849.378 where: short stacking energy: -367.731 Base-Backbone interact. energy: -0.891 local terms energy: -384.169609 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -57.770 tors. eta vs tors. theta energy: -116.538 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1350.063744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.063744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.663744 (E_RNA) where: Base-Base interactions energy: -811.893 where: short stacking energy: -359.566 Base-Backbone interact. energy: -0.125 local terms energy: -361.645613 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -80.959 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -113.524 Dist. restrs. and SS energy: -176.400 (S_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: 146 Temperature: 1.000000 Total energy: -1346.497628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.497628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.897628 (E_RNA) where: Base-Base interactions energy: -805.165 where: short stacking energy: -351.343 Base-Backbone interact. energy: -0.109 local terms energy: -366.623827 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -78.570 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -108.747 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1288.362418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.362418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.162418 (E_RNA) where: Base-Base interactions energy: -780.995 where: short stacking energy: -326.441 Base-Backbone interact. energy: -1.338 local terms energy: -327.828814 where: bonds (distance) C4'-P energy: -57.159 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -101.427 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1194.528757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.528757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.128757 (E_RNA) where: Base-Base interactions energy: -696.739 where: short stacking energy: -295.515 Base-Backbone interact. energy: -1.717 local terms energy: -319.672194 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -82.878 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1105.442360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.442360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.842360 (E_RNA) where: Base-Base interactions energy: -687.433 where: short stacking energy: -287.671 Base-Backbone interact. energy: 0.535 local terms energy: -297.944452 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -75.126 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1045.624362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.624362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.424362 (E_RNA) where: Base-Base interactions energy: -591.891 where: short stacking energy: -257.183 Base-Backbone interact. energy: 1.575 local terms energy: -277.108105 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -59.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1009.644242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.644242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.844242 (E_RNA) where: Base-Base interactions energy: -553.375 where: short stacking energy: -240.060 Base-Backbone interact. energy: 1.641 local terms energy: -285.109913 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -993.834768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.834768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.634768 (E_RNA) where: Base-Base interactions energy: -553.809 where: short stacking energy: -230.625 Base-Backbone interact. energy: -0.680 local terms energy: -261.145134 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -976.979098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.979098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.179098 (E_RNA) where: Base-Base interactions energy: -541.178 where: short stacking energy: -230.418 Base-Backbone interact. energy: 0.379 local terms energy: -263.380862 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: -172.800 (S_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: 147 Temperature: 0.900000 Total energy: -1405.628723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.628723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.628723 (E_RNA) where: Base-Base interactions energy: -861.443 where: short stacking energy: -376.550 Base-Backbone interact. energy: 3.501 local terms energy: -367.686614 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -111.367 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1358.331964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.331964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.131964 (E_RNA) where: Base-Base interactions energy: -813.362 where: short stacking energy: -352.134 Base-Backbone interact. energy: -0.750 local terms energy: -366.019934 where: bonds (distance) C4'-P energy: -69.120 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -79.201 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -106.253 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1353.207272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.207272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.607272 (E_RNA) where: Base-Base interactions energy: -818.917 where: short stacking energy: -349.907 Base-Backbone interact. energy: -0.920 local terms energy: -358.770249 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -81.141 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -106.499 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1259.404886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.404886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.004886 (E_RNA) where: Base-Base interactions energy: -756.204 where: short stacking energy: -324.840 Base-Backbone interact. energy: -0.185 local terms energy: -326.615539 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -95.628 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1219.473700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.473700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.673700 (E_RNA) where: Base-Base interactions energy: -713.843 where: short stacking energy: -332.592 Base-Backbone interact. energy: -0.269 local terms energy: -332.561208 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -73.620 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -96.293 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1096.474503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.474503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.874503 (E_RNA) where: Base-Base interactions energy: -677.532 where: short stacking energy: -282.388 Base-Backbone interact. energy: 3.413 local terms energy: -301.754774 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -67.113 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1064.408158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.408158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.808158 (E_RNA) where: Base-Base interactions energy: -586.057 where: short stacking energy: -263.270 Base-Backbone interact. energy: 2.417 local terms energy: -306.168360 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1017.247346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.247346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.247346 (E_RNA) where: Base-Base interactions energy: -551.750 where: short stacking energy: -225.323 Base-Backbone interact. energy: -1.051 local terms energy: -284.446805 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1001.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.184506 (E_RNA) where: Base-Base interactions energy: -568.947 where: short stacking energy: -230.324 Base-Backbone interact. energy: -0.086 local terms energy: -260.151596 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -973.797739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.797739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.597739 (E_RNA) where: Base-Base interactions energy: -531.495 where: short stacking energy: -212.718 Base-Backbone interact. energy: -0.332 local terms energy: -263.770420 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1412.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.232145 (E_RNA) where: Base-Base interactions energy: -858.829 where: short stacking energy: -374.539 Base-Backbone interact. energy: -0.169 local terms energy: -373.234513 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -78.140 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -109.624 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1356.957330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.957330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.757330 (E_RNA) where: Base-Base interactions energy: -800.359 where: short stacking energy: -350.642 Base-Backbone interact. energy: 0.080 local terms energy: -378.478203 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -108.196 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1354.287148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.287148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.687148 (E_RNA) where: Base-Base interactions energy: -807.691 where: short stacking energy: -347.631 Base-Backbone interact. energy: -0.268 local terms energy: -371.727814 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -65.106 flat angles C4'-P-C4' energy: -77.212 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -111.387 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1269.399515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.399515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.999515 (E_RNA) where: Base-Base interactions energy: -753.701 where: short stacking energy: -318.805 Base-Backbone interact. energy: -0.079 local terms energy: -339.219369 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -86.163 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1190.635686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.635686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.235686 (E_RNA) where: Base-Base interactions energy: -698.515 where: short stacking energy: -302.561 Base-Backbone interact. energy: -0.020 local terms energy: -315.700512 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -90.611 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1120.668095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.668095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.268095 (E_RNA) where: Base-Base interactions energy: -701.328 where: short stacking energy: -295.950 Base-Backbone interact. energy: -0.188 local terms energy: -305.752268 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1039.460192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.460192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.260192 (E_RNA) where: Base-Base interactions energy: -586.996 where: short stacking energy: -256.458 Base-Backbone interact. energy: 4.616 local terms energy: -278.880308 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1007.025356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.025356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.825356 (E_RNA) where: Base-Base interactions energy: -554.692 where: short stacking energy: -248.524 Base-Backbone interact. energy: -1.390 local terms energy: -272.742905 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -979.731696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.731696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.131696 (E_RNA) where: Base-Base interactions energy: -522.436 where: short stacking energy: -221.935 Base-Backbone interact. energy: 2.113 local terms energy: -284.809220 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -943.407614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.407614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.607614 (E_RNA) where: Base-Base interactions energy: -513.350 where: short stacking energy: -205.347 Base-Backbone interact. energy: -0.261 local terms energy: -256.996002 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: -172.800 (S_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: 149 Temperature: 0.900000 Total energy: -1412.763605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.763605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.763605 (E_RNA) where: Base-Base interactions energy: -856.660 where: short stacking energy: -363.851 Base-Backbone interact. energy: -0.735 local terms energy: -375.369051 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -73.623 flat angles C4'-P-C4' energy: -77.667 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -107.028 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1370.289507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.289507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.089507 (E_RNA) where: Base-Base interactions energy: -816.231 where: short stacking energy: -359.620 Base-Backbone interact. energy: -0.113 local terms energy: -375.745471 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -77.262 flat angles P-C4'-P energy: -58.350 tors. eta vs tors. theta energy: -113.037 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1310.792522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.792522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.392522 (E_RNA) where: Base-Base interactions energy: -768.167 where: short stacking energy: -330.999 Base-Backbone interact. energy: -1.024 local terms energy: -365.202260 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -70.732 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -104.166 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1270.335978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.335978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.335978 (E_RNA) where: Base-Base interactions energy: -753.104 where: short stacking energy: -324.186 Base-Backbone interact. energy: 0.440 local terms energy: -337.671937 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -86.828 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1182.964542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.964542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.964542 (E_RNA) where: Base-Base interactions energy: -688.908 where: short stacking energy: -307.204 Base-Backbone interact. energy: -0.860 local terms energy: -313.195910 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1113.462587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.462587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.062587 (E_RNA) where: Base-Base interactions energy: -679.201 where: short stacking energy: -295.977 Base-Backbone interact. energy: -0.717 local terms energy: -311.144249 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -87.826 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1019.338272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.338272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.938272 (E_RNA) where: Base-Base interactions energy: -567.263 where: short stacking energy: -248.659 Base-Backbone interact. energy: 0.542 local terms energy: -276.217046 where: bonds (distance) C4'-P energy: -60.880 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1011.893047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.893047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.493047 (E_RNA) where: Base-Base interactions energy: -556.732 where: short stacking energy: -243.206 Base-Backbone interact. energy: -1.598 local terms energy: -277.162737 where: bonds (distance) C4'-P energy: -63.862 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -973.251318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.251318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.851318 (E_RNA) where: Base-Base interactions energy: -522.167 where: short stacking energy: -209.469 Base-Backbone interact. energy: -1.260 local terms energy: -273.424535 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -948.236376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.236376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.036376 (E_RNA) where: Base-Base interactions energy: -522.522 where: short stacking energy: -216.880 Base-Backbone interact. energy: -0.308 local terms energy: -256.206418 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1407.747726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.747726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.547726 (E_RNA) where: Base-Base interactions energy: -841.530 where: short stacking energy: -372.430 Base-Backbone interact. energy: -0.298 local terms energy: -387.719870 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -66.869 flat angles C4'-P-C4' energy: -83.441 flat angles P-C4'-P energy: -54.806 tors. eta vs tors. theta energy: -117.122 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1394.184045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.184045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.584045 (E_RNA) where: Base-Base interactions energy: -838.163 where: short stacking energy: -363.973 Base-Backbone interact. energy: -2.825 local terms energy: -378.596410 where: bonds (distance) C4'-P energy: -68.251 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -47.519 tors. eta vs tors. theta energy: -113.572 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1334.776318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.776318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.376318 (E_RNA) where: Base-Base interactions energy: -799.180 where: short stacking energy: -344.971 Base-Backbone interact. energy: -2.320 local terms energy: -356.875984 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -70.922 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -98.297 Dist. restrs. and SS energy: -176.400 (S_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: 150 Temperature: 1.050000 Total energy: -1283.116176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.116176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.116176 (E_RNA) where: Base-Base interactions energy: -757.922 where: short stacking energy: -316.096 Base-Backbone interact. energy: -1.241 local terms energy: -343.953053 where: bonds (distance) C4'-P energy: -65.045 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -96.852 Dist. restrs. and SS energy: -180.000 (S_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: 150 Temperature: 1.100000 Total energy: -1180.486795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.486795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.886795 (E_RNA) where: Base-Base interactions energy: -692.892 where: short stacking energy: -286.566 Base-Backbone interact. energy: -0.859 local terms energy: -312.136664 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -71.430 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1101.352426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.352426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.752426 (E_RNA) where: Base-Base interactions energy: -668.751 where: short stacking energy: -289.446 Base-Backbone interact. energy: -0.708 local terms energy: -311.293446 where: bonds (distance) C4'-P energy: -63.668 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1012.741399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.741399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.341399 (E_RNA) where: Base-Base interactions energy: -555.562 where: short stacking energy: -247.407 Base-Backbone interact. energy: 0.020 local terms energy: -280.799223 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1029.078405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.078405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.878405 (E_RNA) where: Base-Base interactions energy: -556.259 where: short stacking energy: -245.039 Base-Backbone interact. energy: -0.362 local terms energy: -294.257034 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -985.883768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.883768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.483768 (E_RNA) where: Base-Base interactions energy: -523.990 where: short stacking energy: -227.499 Base-Backbone interact. energy: -0.931 local terms energy: -284.562754 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -995.742520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.742520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.342520 (E_RNA) where: Base-Base interactions energy: -548.487 where: short stacking energy: -236.686 Base-Backbone interact. energy: -0.335 local terms energy: -270.520378 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1407.222852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.222852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.022852 (E_RNA) where: Base-Base interactions energy: -831.551 where: short stacking energy: -371.881 Base-Backbone interact. energy: -0.284 local terms energy: -397.187857 where: bonds (distance) C4'-P energy: -71.888 bonds (distance) P-C4' energy: -72.810 flat angles C4'-P-C4' energy: -78.976 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -117.813 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1376.635742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.635742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.435742 (E_RNA) where: Base-Base interactions energy: -832.995 where: short stacking energy: -352.027 Base-Backbone interact. energy: -1.881 local terms energy: -363.560427 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -64.861 flat angles C4'-P-C4' energy: -73.485 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -110.048 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1346.352879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.352879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.352879 (E_RNA) where: Base-Base interactions energy: -813.445 where: short stacking energy: -343.477 Base-Backbone interact. energy: -0.494 local terms energy: -352.413842 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -98.074 Dist. restrs. and SS energy: -180.000 (S_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: 151 Temperature: 1.050000 Total energy: -1261.767188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.767188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.367188 (E_RNA) where: Base-Base interactions energy: -764.441 where: short stacking energy: -320.022 Base-Backbone interact. energy: 0.019 local terms energy: -320.945186 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -74.862 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -87.241 Dist. restrs. and SS energy: -176.400 (S_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: 151 Temperature: 1.100000 Total energy: -1216.356301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.356301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.156301 (E_RNA) where: Base-Base interactions energy: -727.087 where: short stacking energy: -302.680 Base-Backbone interact. energy: -0.405 local terms energy: -310.663771 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1095.614147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.614147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.414147 (E_RNA) where: Base-Base interactions energy: -684.202 where: short stacking energy: -282.775 Base-Backbone interact. energy: 0.027 local terms energy: -296.239909 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -69.027 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1037.847197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.847197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.047197 (E_RNA) where: Base-Base interactions energy: -562.014 where: short stacking energy: -250.930 Base-Backbone interact. energy: -0.367 local terms energy: -302.665406 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1006.679231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.679231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.479231 (E_RNA) where: Base-Base interactions energy: -547.811 where: short stacking energy: -230.789 Base-Backbone interact. energy: -1.677 local terms energy: -278.991407 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1010.462523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.462523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.862523 (E_RNA) where: Base-Base interactions energy: -550.320 where: short stacking energy: -247.747 Base-Backbone interact. energy: -1.288 local terms energy: -284.254467 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -988.185749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.185749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.985749 (E_RNA) where: Base-Base interactions energy: -546.242 where: short stacking energy: -225.445 Base-Backbone interact. energy: -0.470 local terms energy: -263.273721 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1397.759422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.759422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.759422 (E_RNA) where: Base-Base interactions energy: -844.288 where: short stacking energy: -363.274 Base-Backbone interact. energy: -0.912 local terms energy: -372.559990 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -75.191 flat angles C4'-P-C4' energy: -73.801 flat angles P-C4'-P energy: -56.324 tors. eta vs tors. theta energy: -106.668 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1373.892983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.692983 (E_RNA) where: Base-Base interactions energy: -837.268 where: short stacking energy: -353.791 Base-Backbone interact. energy: -2.601 local terms energy: -355.823401 where: bonds (distance) C4'-P energy: -70.108 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -48.174 tors. eta vs tors. theta energy: -107.830 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1300.210073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.210073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.810073 (E_RNA) where: Base-Base interactions energy: -772.111 where: short stacking energy: -333.723 Base-Backbone interact. energy: -0.302 local terms energy: -351.396841 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -75.713 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -105.271 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1292.471406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.471406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.471406 (E_RNA) where: Base-Base interactions energy: -774.235 where: short stacking energy: -322.779 Base-Backbone interact. energy: -1.942 local terms energy: -336.294998 where: bonds (distance) C4'-P energy: -62.356 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -87.875 Dist. restrs. and SS energy: -180.000 (S_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: 152 Temperature: 1.100000 Total energy: -1183.774899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.774899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.374899 (E_RNA) where: Base-Base interactions energy: -705.349 where: short stacking energy: -303.922 Base-Backbone interact. energy: -0.990 local terms energy: -301.036000 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1117.110563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.110563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.510563 (E_RNA) where: Base-Base interactions energy: -695.047 where: short stacking energy: -289.908 Base-Backbone interact. energy: -1.266 local terms energy: -300.198264 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -85.972 Dist. restrs. and SS energy: -120.600 (S_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: -1034.657804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.657804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.057804 (E_RNA) where: Base-Base interactions energy: -575.127 where: short stacking energy: -246.887 Base-Backbone interact. energy: -2.201 local terms energy: -282.730050 where: bonds (distance) C4'-P energy: -62.457 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1034.093294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.093294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.893294 (E_RNA) where: Base-Base interactions energy: -563.567 where: short stacking energy: -246.172 Base-Backbone interact. energy: -1.153 local terms energy: -291.173182 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -67.637 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -983.645931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.645931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.245931 (E_RNA) where: Base-Base interactions energy: -538.453 where: short stacking energy: -232.666 Base-Backbone interact. energy: 0.458 local terms energy: -269.250567 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -976.308699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.308699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.508699 (E_RNA) where: Base-Base interactions energy: -540.270 where: short stacking energy: -221.978 Base-Backbone interact. energy: -1.475 local terms energy: -261.763758 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1375.853280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.853280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.653280 (E_RNA) where: Base-Base interactions energy: -826.379 where: short stacking energy: -369.068 Base-Backbone interact. energy: -0.418 local terms energy: -370.855514 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -80.622 flat angles P-C4'-P energy: -52.448 tors. eta vs tors. theta energy: -112.963 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1381.508912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.508912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.308912 (E_RNA) where: Base-Base interactions energy: -839.923 where: short stacking energy: -360.951 Base-Backbone interact. energy: -1.045 local terms energy: -362.340750 where: bonds (distance) C4'-P energy: -64.991 bonds (distance) P-C4' energy: -70.922 flat angles C4'-P-C4' energy: -74.730 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -104.433 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1329.638514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.638514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.438514 (E_RNA) where: Base-Base interactions energy: -803.816 where: short stacking energy: -363.208 Base-Backbone interact. energy: -0.602 local terms energy: -347.020319 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -72.807 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -97.742 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1229.754270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.754270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.554270 (E_RNA) where: Base-Base interactions energy: -748.532 where: short stacking energy: -314.318 Base-Backbone interact. energy: -0.372 local terms energy: -302.649477 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -87.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1186.095945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.095945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.895945 (E_RNA) where: Base-Base interactions energy: -673.264 where: short stacking energy: -295.612 Base-Backbone interact. energy: -1.193 local terms energy: -333.438743 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -56.502 tors. eta vs tors. theta energy: -84.800 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1132.590465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.590465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.990465 (E_RNA) where: Base-Base interactions energy: -709.332 where: short stacking energy: -297.766 Base-Backbone interact. energy: 1.002 local terms energy: -303.660123 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: -120.600 (S_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: 153 Temperature: 1.200000 Total energy: -1038.086528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.086528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.686528 (E_RNA) where: Base-Base interactions energy: -583.736 where: short stacking energy: -251.684 Base-Backbone interact. energy: -0.756 local terms energy: -277.194001 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1049.185241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.185241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.585241 (E_RNA) where: Base-Base interactions energy: -580.058 where: short stacking energy: -258.977 Base-Backbone interact. energy: -0.851 local terms energy: -293.676312 where: bonds (distance) C4'-P energy: -69.490 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -970.242845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.242845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.642845 (E_RNA) where: Base-Base interactions energy: -534.091 where: short stacking energy: -228.522 Base-Backbone interact. energy: 4.277 local terms energy: -265.828290 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -960.849683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.849683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.849683 (E_RNA) where: Base-Base interactions energy: -522.770 where: short stacking energy: -229.677 Base-Backbone interact. energy: 0.375 local terms energy: -267.453912 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: -171.000 (S_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: -1414.644206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.644206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.644206 (E_RNA) where: Base-Base interactions energy: -850.467 where: short stacking energy: -378.092 Base-Backbone interact. energy: -1.201 local terms energy: -382.976161 where: bonds (distance) C4'-P energy: -70.298 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -114.448 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1382.774379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.774379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.774379 (E_RNA) where: Base-Base interactions energy: -814.782 where: short stacking energy: -367.344 Base-Backbone interact. energy: -0.274 local terms energy: -387.718821 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -68.727 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -60.766 tors. eta vs tors. theta energy: -117.481 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1318.107159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.107159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.907159 (E_RNA) where: Base-Base interactions energy: -803.576 where: short stacking energy: -356.597 Base-Backbone interact. energy: -0.097 local terms energy: -336.234709 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -99.166 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1249.364763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.364763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.964763 (E_RNA) where: Base-Base interactions energy: -747.940 where: short stacking energy: -314.710 Base-Backbone interact. energy: -1.151 local terms energy: -323.873533 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -92.691 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1146.457515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.457515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.057515 (E_RNA) where: Base-Base interactions energy: -709.336 where: short stacking energy: -299.133 Base-Backbone interact. energy: 3.252 local terms energy: -317.972885 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -86.898 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1137.720683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.720683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.720683 (E_RNA) where: Base-Base interactions energy: -653.735 where: short stacking energy: -267.462 Base-Backbone interact. energy: -0.850 local terms energy: -303.135590 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1067.295076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.295076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.295076 (E_RNA) where: Base-Base interactions energy: -592.942 where: short stacking energy: -253.915 Base-Backbone interact. energy: -0.235 local terms energy: -294.118130 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -78.344 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1006.954423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.954423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.754423 (E_RNA) where: Base-Base interactions energy: -550.963 where: short stacking energy: -224.823 Base-Backbone interact. energy: -0.622 local terms energy: -277.169621 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -989.213887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.213887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.813887 (E_RNA) where: Base-Base interactions energy: -560.822 where: short stacking energy: -239.780 Base-Backbone interact. energy: -0.427 local terms energy: -251.564171 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -68.842 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -966.968199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.968199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.568199 (E_RNA) where: Base-Base interactions energy: -525.132 where: short stacking energy: -227.095 Base-Backbone interact. energy: -0.043 local terms energy: -265.392336 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -65.726 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: -176.400 (S_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: -1406.704462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.704462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.504462 (E_RNA) where: Base-Base interactions energy: -845.212 where: short stacking energy: -378.718 Base-Backbone interact. energy: 0.018 local terms energy: -383.310963 where: bonds (distance) C4'-P energy: -67.945 bonds (distance) P-C4' energy: -71.198 flat angles C4'-P-C4' energy: -75.594 flat angles P-C4'-P energy: -53.956 tors. eta vs tors. theta energy: -114.618 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1371.678708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.678708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.478708 (E_RNA) where: Base-Base interactions energy: -809.594 where: short stacking energy: -358.454 Base-Backbone interact. energy: -0.347 local terms energy: -383.537265 where: bonds (distance) C4'-P energy: -62.760 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -115.686 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1337.761784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.761784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.761784 (E_RNA) where: Base-Base interactions energy: -796.026 where: short stacking energy: -332.715 Base-Backbone interact. energy: -0.215 local terms energy: -361.520345 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -65.706 flat angles C4'-P-C4' energy: -82.237 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -100.276 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1262.533146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.533146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.133146 (E_RNA) where: Base-Base interactions energy: -752.008 where: short stacking energy: -324.860 Base-Backbone interact. energy: 0.257 local terms energy: -334.382587 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -77.067 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -94.254 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1156.545617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.545617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.145617 (E_RNA) where: Base-Base interactions energy: -721.311 where: short stacking energy: -293.655 Base-Backbone interact. energy: 1.128 local terms energy: -313.962440 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -73.338 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1144.284216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.284216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.684216 (E_RNA) where: Base-Base interactions energy: -653.598 where: short stacking energy: -285.639 Base-Backbone interact. energy: -0.350 local terms energy: -315.735600 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1051.553333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.553333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.953333 (E_RNA) where: Base-Base interactions energy: -579.132 where: short stacking energy: -263.092 Base-Backbone interact. energy: -1.788 local terms energy: -296.033106 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -992.590237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.590237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.990237 (E_RNA) where: Base-Base interactions energy: -540.042 where: short stacking energy: -242.922 Base-Backbone interact. energy: -0.909 local terms energy: -277.039531 where: bonds (distance) C4'-P energy: -59.880 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -991.493835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.493835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.893835 (E_RNA) where: Base-Base interactions energy: -545.244 where: short stacking energy: -242.555 Base-Backbone interact. energy: -1.346 local terms energy: -270.304586 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -958.715160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.715160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.515160 (E_RNA) where: Base-Base interactions energy: -529.193 where: short stacking energy: -224.563 Base-Backbone interact. energy: -0.095 local terms energy: -251.227456 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1409.313308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.313308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.113308 (E_RNA) where: Base-Base interactions energy: -851.334 where: short stacking energy: -367.446 Base-Backbone interact. energy: 1.366 local terms energy: -381.145372 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -78.325 flat angles P-C4'-P energy: -57.995 tors. eta vs tors. theta energy: -109.527 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1386.077700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.077700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.677700 (E_RNA) where: Base-Base interactions energy: -834.499 where: short stacking energy: -355.044 Base-Backbone interact. energy: -0.023 local terms energy: -375.156267 where: bonds (distance) C4'-P energy: -68.842 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -50.732 tors. eta vs tors. theta energy: -119.195 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1346.416909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.416909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.416909 (E_RNA) where: Base-Base interactions energy: -800.164 where: short stacking energy: -333.248 Base-Backbone interact. energy: -0.517 local terms energy: -365.736019 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -79.099 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -100.335 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1240.449275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.449275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.049275 (E_RNA) where: Base-Base interactions energy: -734.415 where: short stacking energy: -318.508 Base-Backbone interact. energy: -0.339 local terms energy: -329.295687 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -95.085 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1159.384621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.384621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.984621 (E_RNA) where: Base-Base interactions energy: -725.529 where: short stacking energy: -314.244 Base-Backbone interact. energy: -0.723 local terms energy: -310.732651 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -85.406 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1145.342027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.342027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.542027 (E_RNA) where: Base-Base interactions energy: -666.662 where: short stacking energy: -300.007 Base-Backbone interact. energy: -0.768 local terms energy: -305.111804 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: -172.800 (S_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: 156 Temperature: 1.200000 Total energy: -1031.620242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.620242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.820242 (E_RNA) where: Base-Base interactions energy: -569.132 where: short stacking energy: -255.927 Base-Backbone interact. energy: -1.293 local terms energy: -288.394627 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -997.535459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.535459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.535459 (E_RNA) where: Base-Base interactions energy: -551.870 where: short stacking energy: -242.510 Base-Backbone interact. energy: -0.829 local terms energy: -264.836775 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1002.205662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.205662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.405662 (E_RNA) where: Base-Base interactions energy: -559.735 where: short stacking energy: -242.160 Base-Backbone interact. energy: -0.451 local terms energy: -269.220189 where: bonds (distance) C4'-P energy: -63.284 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -60.457 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -917.065525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.065525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.865525 (E_RNA) where: Base-Base interactions energy: -518.942 where: short stacking energy: -219.947 Base-Backbone interact. energy: -0.605 local terms energy: -228.318395 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1404.241801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.241801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.241801 (E_RNA) where: Base-Base interactions energy: -843.853 where: short stacking energy: -361.204 Base-Backbone interact. energy: -0.642 local terms energy: -379.746999 where: bonds (distance) C4'-P energy: -73.317 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -106.856 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1374.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.491344 (E_RNA) where: Base-Base interactions energy: -807.149 where: short stacking energy: -353.972 Base-Backbone interact. energy: -0.517 local terms energy: -386.825579 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -60.295 tors. eta vs tors. theta energy: -114.138 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1328.933699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.933699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.933699 (E_RNA) where: Base-Base interactions energy: -795.889 where: short stacking energy: -346.255 Base-Backbone interact. energy: 0.679 local terms energy: -353.724183 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -103.063 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1235.799786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.799786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.799786 (E_RNA) where: Base-Base interactions energy: -729.095 where: short stacking energy: -310.059 Base-Backbone interact. energy: 0.718 local terms energy: -336.423088 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -92.702 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1126.129397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.129397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.729397 (E_RNA) where: Base-Base interactions energy: -702.847 where: short stacking energy: -282.436 Base-Backbone interact. energy: -0.755 local terms energy: -300.127376 where: bonds (distance) C4'-P energy: -64.712 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1163.042680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.042680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.042680 (E_RNA) where: Base-Base interactions energy: -661.042 where: short stacking energy: -278.120 Base-Backbone interact. energy: -0.203 local terms energy: -321.798171 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -84.754 Dist. restrs. and SS energy: -180.000 (S_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: 157 Temperature: 1.200000 Total energy: -1033.109219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.109219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.109219 (E_RNA) where: Base-Base interactions energy: -567.703 where: short stacking energy: -254.497 Base-Backbone interact. energy: 1.016 local terms energy: -286.422322 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -52.141 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -993.534186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.534186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.134186 (E_RNA) where: Base-Base interactions energy: -537.479 where: short stacking energy: -234.122 Base-Backbone interact. energy: -1.088 local terms energy: -278.567034 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -990.565194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.565194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.165194 (E_RNA) where: Base-Base interactions energy: -546.056 where: short stacking energy: -226.165 Base-Backbone interact. energy: -0.128 local terms energy: -267.981858 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -924.049707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.049707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.649707 (E_RNA) where: Base-Base interactions energy: -514.333 where: short stacking energy: -222.377 Base-Backbone interact. energy: -1.543 local terms energy: -240.773258 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1399.295960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.295960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.295960 (E_RNA) where: Base-Base interactions energy: -846.755 where: short stacking energy: -375.585 Base-Backbone interact. energy: -0.069 local terms energy: -372.471100 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -116.175 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1399.072322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.072322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.672322 (E_RNA) where: Base-Base interactions energy: -855.988 where: short stacking energy: -374.749 Base-Backbone interact. energy: -0.846 local terms energy: -365.838687 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -81.524 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -111.462 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1333.223638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.223638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.223638 (E_RNA) where: Base-Base interactions energy: -801.887 where: short stacking energy: -346.339 Base-Backbone interact. energy: -0.476 local terms energy: -350.860761 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -75.687 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1240.273101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.273101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.273101 (E_RNA) where: Base-Base interactions energy: -741.648 where: short stacking energy: -309.965 Base-Backbone interact. energy: -2.329 local terms energy: -316.296171 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -81.334 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1194.493816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.493816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.293816 (E_RNA) where: Base-Base interactions energy: -690.160 where: short stacking energy: -299.948 Base-Backbone interact. energy: -1.306 local terms energy: -324.828060 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1096.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.301447 (E_RNA) where: Base-Base interactions energy: -685.051 where: short stacking energy: -275.295 Base-Backbone interact. energy: -0.473 local terms energy: -291.777586 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: -118.800 (S_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: 158 Temperature: 1.200000 Total energy: -1088.557085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.557085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.557085 (E_RNA) where: Base-Base interactions energy: -628.669 where: short stacking energy: -284.102 Base-Backbone interact. energy: -0.128 local terms energy: -279.759895 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1019.671187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.671187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.071187 (E_RNA) where: Base-Base interactions energy: -554.489 where: short stacking energy: -252.711 Base-Backbone interact. energy: 3.681 local terms energy: -294.263304 where: bonds (distance) C4'-P energy: -65.383 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -980.089633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.089633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.889633 (E_RNA) where: Base-Base interactions energy: -560.164 where: short stacking energy: -237.816 Base-Backbone interact. energy: -0.718 local terms energy: -250.007011 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -969.573871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.573871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.773871 (E_RNA) where: Base-Base interactions energy: -527.219 where: short stacking energy: -222.156 Base-Backbone interact. energy: -0.731 local terms energy: -268.823594 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1385.523131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.523131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.523131 (E_RNA) where: Base-Base interactions energy: -820.113 where: short stacking energy: -365.733 Base-Backbone interact. energy: -0.456 local terms energy: -384.953696 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -77.213 flat angles C4'-P-C4' energy: -69.641 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -115.785 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1399.041494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.041494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.841494 (E_RNA) where: Base-Base interactions energy: -839.568 where: short stacking energy: -374.281 Base-Backbone interact. energy: -0.689 local terms energy: -380.584534 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -71.278 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -116.419 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1352.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.931186 (E_RNA) where: Base-Base interactions energy: -810.129 where: short stacking energy: -354.304 Base-Backbone interact. energy: -0.945 local terms energy: -364.856796 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -82.252 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -106.374 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1261.230122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.230122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.830122 (E_RNA) where: Base-Base interactions energy: -765.697 where: short stacking energy: -334.095 Base-Backbone interact. energy: 3.025 local terms energy: -322.158647 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -74.339 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -91.082 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1203.274496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.274496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.074496 (E_RNA) where: Base-Base interactions energy: -680.670 where: short stacking energy: -294.165 Base-Backbone interact. energy: -1.454 local terms energy: -342.949881 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -75.044 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -89.886 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1103.610680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.610680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.610680 (E_RNA) where: Base-Base interactions energy: -619.159 where: short stacking energy: -271.967 Base-Backbone interact. energy: -1.612 local terms energy: -302.839556 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -66.800 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1064.398680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.398680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.598680 (E_RNA) where: Base-Base interactions energy: -653.270 where: short stacking energy: -273.138 Base-Backbone interact. energy: -0.546 local terms energy: -291.782965 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -82.396 Dist. restrs. and SS energy: -118.800 (S_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: 159 Temperature: 1.250000 Total energy: -1005.888589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.888589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.488589 (E_RNA) where: Base-Base interactions energy: -556.913 where: short stacking energy: -248.654 Base-Backbone interact. energy: 3.611 local terms energy: -276.186484 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -974.317286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.317286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.117286 (E_RNA) where: Base-Base interactions energy: -521.556 where: short stacking energy: -215.386 Base-Backbone interact. energy: -1.288 local terms energy: -273.273032 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -981.270208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.070208 (E_RNA) where: Base-Base interactions energy: -520.998 where: short stacking energy: -231.200 Base-Backbone interact. energy: -0.447 local terms energy: -281.625328 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1397.568066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.568066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.568066 (E_RNA) where: Base-Base interactions energy: -842.453 where: short stacking energy: -371.367 Base-Backbone interact. energy: -0.400 local terms energy: -374.714194 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -68.138 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -109.002 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1394.483202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.483202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.883202 (E_RNA) where: Base-Base interactions energy: -833.880 where: short stacking energy: -363.259 Base-Backbone interact. energy: 0.519 local terms energy: -386.522653 where: bonds (distance) C4'-P energy: -71.412 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -79.834 flat angles P-C4'-P energy: -57.406 tors. eta vs tors. theta energy: -114.250 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1360.466627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.466627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.266627 (E_RNA) where: Base-Base interactions energy: -819.964 where: short stacking energy: -359.425 Base-Backbone interact. energy: -0.451 local terms energy: -361.851553 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -106.936 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1292.439934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.439934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.239934 (E_RNA) where: Base-Base interactions energy: -781.848 where: short stacking energy: -335.865 Base-Backbone interact. energy: -2.032 local terms energy: -330.360211 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -99.613 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1161.669708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.669708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.469708 (E_RNA) where: Base-Base interactions energy: -664.636 where: short stacking energy: -291.323 Base-Backbone interact. energy: 1.279 local terms energy: -320.112342 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -89.576 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1061.889100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.889100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.689100 (E_RNA) where: Base-Base interactions energy: -604.176 where: short stacking energy: -252.487 Base-Backbone interact. energy: -1.260 local terms energy: -278.253626 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1094.509333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.509333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.309333 (E_RNA) where: Base-Base interactions energy: -673.477 where: short stacking energy: -271.546 Base-Backbone interact. energy: -1.820 local terms energy: -304.011681 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1008.093127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.093127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.493127 (E_RNA) where: Base-Base interactions energy: -568.806 where: short stacking energy: -252.190 Base-Backbone interact. energy: -2.026 local terms energy: -262.661375 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -977.986516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.986516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.586516 (E_RNA) where: Base-Base interactions energy: -520.422 where: short stacking energy: -211.849 Base-Backbone interact. energy: -0.929 local terms energy: -280.235474 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -67.186 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -49.646 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -951.000028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.000028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.600028 (E_RNA) where: Base-Base interactions energy: -528.304 where: short stacking energy: -227.624 Base-Backbone interact. energy: 4.203 local terms energy: -250.498643 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1404.773008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.773008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.573008 (E_RNA) where: Base-Base interactions energy: -839.544 where: short stacking energy: -365.792 Base-Backbone interact. energy: -0.795 local terms energy: -386.233634 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -70.207 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -115.006 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1390.747413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.747413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.547413 (E_RNA) where: Base-Base interactions energy: -833.088 where: short stacking energy: -367.493 Base-Backbone interact. energy: -1.169 local terms energy: -378.290615 where: bonds (distance) C4'-P energy: -64.105 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -59.792 tors. eta vs tors. theta energy: -113.965 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1326.747371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.747371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.347371 (E_RNA) where: Base-Base interactions energy: -786.916 where: short stacking energy: -340.297 Base-Backbone interact. energy: 0.007 local terms energy: -363.438544 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -74.662 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -102.692 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1252.841755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.841755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.641755 (E_RNA) where: Base-Base interactions energy: -768.531 where: short stacking energy: -322.098 Base-Backbone interact. energy: -1.916 local terms energy: -304.194907 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -47.239 tors. eta vs tors. theta energy: -87.866 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1178.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.182072 (E_RNA) where: Base-Base interactions energy: -673.827 where: short stacking energy: -289.312 Base-Backbone interact. energy: -2.720 local terms energy: -323.634267 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -73.839 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -85.004 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1101.846265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.846265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.246265 (E_RNA) where: Base-Base interactions energy: -676.595 where: short stacking energy: -292.838 Base-Backbone interact. energy: -1.073 local terms energy: -303.578260 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1043.207488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.207488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.607488 (E_RNA) where: Base-Base interactions energy: -583.743 where: short stacking energy: -260.741 Base-Backbone interact. energy: -1.051 local terms energy: -283.813437 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: -174.600 (S_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: 161 Temperature: 1.250000 Total energy: -1005.407258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.407258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.807258 (E_RNA) where: Base-Base interactions energy: -542.446 where: short stacking energy: -243.128 Base-Backbone interact. energy: -2.345 local terms energy: -286.016162 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -956.729116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.729116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.329116 (E_RNA) where: Base-Base interactions energy: -533.961 where: short stacking energy: -223.225 Base-Backbone interact. energy: -1.319 local terms energy: -245.048838 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -961.334290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.334290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.734290 (E_RNA) where: Base-Base interactions energy: -523.498 where: short stacking energy: -229.040 Base-Backbone interact. energy: -1.689 local terms energy: -261.548164 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: -174.600 (S_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: -1417.924755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.924755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.924755 (E_RNA) where: Base-Base interactions energy: -849.864 where: short stacking energy: -373.704 Base-Backbone interact. energy: -2.264 local terms energy: -385.797425 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -79.686 flat angles P-C4'-P energy: -65.875 tors. eta vs tors. theta energy: -109.529 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1371.443478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.443478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.443478 (E_RNA) where: Base-Base interactions energy: -833.461 where: short stacking energy: -362.940 Base-Backbone interact. energy: 1.273 local terms energy: -359.255418 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -110.405 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1313.967756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.967756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.767756 (E_RNA) where: Base-Base interactions energy: -780.272 where: short stacking energy: -319.606 Base-Backbone interact. energy: -0.507 local terms energy: -354.987906 where: bonds (distance) C4'-P energy: -68.716 bonds (distance) P-C4' energy: -68.939 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -97.870 Dist. restrs. and SS energy: -178.200 (S_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: 162 Temperature: 1.050000 Total energy: -1234.634708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.634708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.234708 (E_RNA) where: Base-Base interactions energy: -740.643 where: short stacking energy: -315.523 Base-Backbone interact. energy: -2.018 local terms energy: -315.573916 where: bonds (distance) C4'-P energy: -68.845 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1134.475656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.475656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.075656 (E_RNA) where: Base-Base interactions energy: -705.408 where: short stacking energy: -304.901 Base-Backbone interact. energy: 0.371 local terms energy: -307.039111 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -80.264 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1152.120445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.120445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.120445 (E_RNA) where: Base-Base interactions energy: -655.557 where: short stacking energy: -286.916 Base-Backbone interact. energy: 1.615 local terms energy: -318.178885 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1020.868249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.868249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.668249 (E_RNA) where: Base-Base interactions energy: -557.423 where: short stacking energy: -247.650 Base-Backbone interact. energy: 1.234 local terms energy: -286.479185 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1025.793817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.793817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.993817 (E_RNA) where: Base-Base interactions energy: -566.310 where: short stacking energy: -253.857 Base-Backbone interact. energy: -0.577 local terms energy: -286.106831 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -64.159 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -962.198272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.198272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.798272 (E_RNA) where: Base-Base interactions energy: -518.392 where: short stacking energy: -220.003 Base-Backbone interact. energy: 2.346 local terms energy: -269.751824 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -976.581442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.581442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.181442 (E_RNA) where: Base-Base interactions energy: -546.662 where: short stacking energy: -237.209 Base-Backbone interact. energy: 1.953 local terms energy: -255.471956 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: -176.400 (S_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: -1401.248480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.248480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.048480 (E_RNA) where: Base-Base interactions energy: -838.824 where: short stacking energy: -367.641 Base-Backbone interact. energy: -0.702 local terms energy: -383.521877 where: bonds (distance) C4'-P energy: -67.254 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -111.320 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1377.298140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.298140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.098140 (E_RNA) where: Base-Base interactions energy: -820.753 where: short stacking energy: -367.249 Base-Backbone interact. energy: -1.075 local terms energy: -377.270301 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -72.648 flat angles C4'-P-C4' energy: -74.688 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -115.175 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1311.228558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.228558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.028558 (E_RNA) where: Base-Base interactions energy: -787.722 where: short stacking energy: -348.001 Base-Backbone interact. energy: -1.063 local terms energy: -344.242715 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -74.254 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -93.299 Dist. restrs. and SS energy: -178.200 (S_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: 163 Temperature: 1.050000 Total energy: -1277.706263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.706263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.706263 (E_RNA) where: Base-Base interactions energy: -780.139 where: short stacking energy: -335.043 Base-Backbone interact. energy: -1.525 local terms energy: -316.042284 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -91.022 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1144.036565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.036565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.636565 (E_RNA) where: Base-Base interactions energy: -685.528 where: short stacking energy: -291.863 Base-Backbone interact. energy: -0.142 local terms energy: -335.966406 where: bonds (distance) C4'-P energy: -65.939 bonds (distance) P-C4' energy: -69.131 flat angles C4'-P-C4' energy: -71.682 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -77.812 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1138.478090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.478090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.478090 (E_RNA) where: Base-Base interactions energy: -655.989 where: short stacking energy: -296.474 Base-Backbone interact. energy: 0.148 local terms energy: -311.637610 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -54.618 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1071.208648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.208648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.008648 (E_RNA) where: Base-Base interactions energy: -586.828 where: short stacking energy: -244.897 Base-Backbone interact. energy: -0.959 local terms energy: -305.222004 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1034.825807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.825807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.225807 (E_RNA) where: Base-Base interactions energy: -592.773 where: short stacking energy: -267.262 Base-Backbone interact. energy: -0.459 local terms energy: -266.994194 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1010.180718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.180718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.980718 (E_RNA) where: Base-Base interactions energy: -555.091 where: short stacking energy: -231.241 Base-Backbone interact. energy: 4.283 local terms energy: -281.172626 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -956.172830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.172830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.972830 (E_RNA) where: Base-Base interactions energy: -518.538 where: short stacking energy: -206.325 Base-Backbone interact. energy: -1.148 local terms energy: -258.286686 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1391.443492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.443492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.443492 (E_RNA) where: Base-Base interactions energy: -825.411 where: short stacking energy: -362.467 Base-Backbone interact. energy: -0.968 local terms energy: -385.064515 where: bonds (distance) C4'-P energy: -74.613 bonds (distance) P-C4' energy: -71.560 flat angles C4'-P-C4' energy: -73.177 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -108.592 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1409.255960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.255960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.055960 (E_RNA) where: Base-Base interactions energy: -853.298 where: short stacking energy: -376.722 Base-Backbone interact. energy: -1.350 local terms energy: -376.408619 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -63.786 flat angles C4'-P-C4' energy: -76.448 flat angles P-C4'-P energy: -60.341 tors. eta vs tors. theta energy: -109.049 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1315.900836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.900836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.500836 (E_RNA) where: Base-Base interactions energy: -792.181 where: short stacking energy: -334.486 Base-Backbone interact. energy: 0.543 local terms energy: -347.862860 where: bonds (distance) C4'-P energy: -70.243 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -99.193 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1249.072342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.072342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.672342 (E_RNA) where: Base-Base interactions energy: -753.046 where: short stacking energy: -337.198 Base-Backbone interact. energy: -1.463 local terms energy: -318.163105 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -77.046 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -88.926 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1177.954577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.954577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.754577 (E_RNA) where: Base-Base interactions energy: -669.709 where: short stacking energy: -291.956 Base-Backbone interact. energy: -1.219 local terms energy: -328.826706 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -89.603 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1138.525087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.525087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.525087 (E_RNA) where: Base-Base interactions energy: -696.855 where: short stacking energy: -301.563 Base-Backbone interact. energy: -0.562 local terms energy: -324.108083 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -91.732 Dist. restrs. and SS energy: -117.000 (S_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: 164 Temperature: 1.200000 Total energy: -1020.722673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.722673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.322673 (E_RNA) where: Base-Base interactions energy: -562.125 where: short stacking energy: -244.637 Base-Backbone interact. energy: -0.282 local terms energy: -281.915758 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: -176.400 (S_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: 164 Temperature: 1.250000 Total energy: -1005.620890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.620890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.220890 (E_RNA) where: Base-Base interactions energy: -549.423 where: short stacking energy: -234.778 Base-Backbone interact. energy: 2.529 local terms energy: -282.326781 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -986.987748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.987748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.987748 (E_RNA) where: Base-Base interactions energy: -549.586 where: short stacking energy: -243.512 Base-Backbone interact. energy: -0.698 local terms energy: -256.703825 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: -180.000 (S_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: 164 Temperature: 1.350000 Total energy: -984.612651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.612651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.612651 (E_RNA) where: Base-Base interactions energy: -551.139 where: short stacking energy: -210.487 Base-Backbone interact. energy: -1.036 local terms energy: -261.437190 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1391.550811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.550811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.550811 (E_RNA) where: Base-Base interactions energy: -827.070 where: short stacking energy: -375.267 Base-Backbone interact. energy: -1.236 local terms energy: -383.245260 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -74.334 flat angles C4'-P-C4' energy: -75.925 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -112.841 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1402.376547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.376547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.376547 (E_RNA) where: Base-Base interactions energy: -846.751 where: short stacking energy: -364.402 Base-Backbone interact. energy: -0.787 local terms energy: -374.839098 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -70.887 flat angles C4'-P-C4' energy: -76.542 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -105.690 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1324.535503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.535503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.535503 (E_RNA) where: Base-Base interactions energy: -798.175 where: short stacking energy: -333.266 Base-Backbone interact. energy: -0.196 local terms energy: -346.164616 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -81.113 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -105.003 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1273.075671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.075671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.475671 (E_RNA) where: Base-Base interactions energy: -760.822 where: short stacking energy: -342.139 Base-Backbone interact. energy: 0.073 local terms energy: -337.726691 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -94.857 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1189.000323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.000323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.400323 (E_RNA) where: Base-Base interactions energy: -693.329 where: short stacking energy: -302.560 Base-Backbone interact. energy: -0.400 local terms energy: -320.671417 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -87.284 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1109.186911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.186911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.786911 (E_RNA) where: Base-Base interactions energy: -678.429 where: short stacking energy: -278.250 Base-Backbone interact. energy: -1.147 local terms energy: -307.211341 where: bonds (distance) C4'-P energy: -61.423 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: -122.400 (S_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: 165 Temperature: 1.200000 Total energy: -1037.774832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.774832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.174832 (E_RNA) where: Base-Base interactions energy: -573.673 where: short stacking energy: -267.125 Base-Backbone interact. energy: 1.014 local terms energy: -290.515836 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1010.382814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.382814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.782814 (E_RNA) where: Base-Base interactions energy: -575.691 where: short stacking energy: -253.181 Base-Backbone interact. energy: -0.842 local terms energy: -259.250189 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1005.168119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.168119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.768119 (E_RNA) where: Base-Base interactions energy: -562.051 where: short stacking energy: -246.415 Base-Backbone interact. energy: -2.147 local terms energy: -264.569672 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -984.188865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.188865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.588865 (E_RNA) where: Base-Base interactions energy: -547.768 where: short stacking energy: -244.008 Base-Backbone interact. energy: -0.526 local terms energy: -261.294296 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: -174.600 (S_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: -1411.528691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.528691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.328691 (E_RNA) where: Base-Base interactions energy: -847.917 where: short stacking energy: -369.321 Base-Backbone interact. energy: -1.041 local terms energy: -384.370299 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -79.937 flat angles P-C4'-P energy: -63.736 tors. eta vs tors. theta energy: -108.727 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1378.318170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.318170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.318170 (E_RNA) where: Base-Base interactions energy: -840.067 where: short stacking energy: -373.349 Base-Backbone interact. energy: -1.526 local terms energy: -356.724602 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -111.798 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1321.179917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.179917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.579917 (E_RNA) where: Base-Base interactions energy: -782.006 where: short stacking energy: -333.918 Base-Backbone interact. energy: -0.051 local terms energy: -364.522293 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -68.051 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -99.270 Dist. restrs. and SS energy: -174.600 (S_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: 166 Temperature: 1.050000 Total energy: -1255.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.438565 (E_RNA) where: Base-Base interactions energy: -759.097 where: short stacking energy: -330.465 Base-Backbone interact. energy: -1.543 local terms energy: -316.798233 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -76.116 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -87.099 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1210.606169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.606169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.206169 (E_RNA) where: Base-Base interactions energy: -695.424 where: short stacking energy: -303.174 Base-Backbone interact. energy: 3.278 local terms energy: -342.060628 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -75.980 flat angles P-C4'-P energy: -52.610 tors. eta vs tors. theta energy: -93.526 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1093.496497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.496497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.896497 (E_RNA) where: Base-Base interactions energy: -678.681 where: short stacking energy: -274.257 Base-Backbone interact. energy: -0.453 local terms energy: -293.762176 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: -120.600 (S_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: 166 Temperature: 1.200000 Total energy: -1029.302883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.302883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.902883 (E_RNA) where: Base-Base interactions energy: -584.650 where: short stacking energy: -274.018 Base-Backbone interact. energy: 0.246 local terms energy: -268.498900 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1008.553258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.553258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.153258 (E_RNA) where: Base-Base interactions energy: -549.412 where: short stacking energy: -238.657 Base-Backbone interact. energy: -0.833 local terms energy: -281.908618 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -974.342236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.342236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.342236 (E_RNA) where: Base-Base interactions energy: -526.839 where: short stacking energy: -210.128 Base-Backbone interact. energy: -0.661 local terms energy: -266.841551 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -990.181886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.181886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.981886 (E_RNA) where: Base-Base interactions energy: -537.750 where: short stacking energy: -231.832 Base-Backbone interact. energy: -1.796 local terms energy: -272.435295 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1423.330019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.330019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.130019 (E_RNA) where: Base-Base interactions energy: -887.343 where: short stacking energy: -382.626 Base-Backbone interact. energy: -1.035 local terms energy: -356.751531 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -75.837 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -114.402 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1351.976565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.976565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.776565 (E_RNA) where: Base-Base interactions energy: -810.824 where: short stacking energy: -349.443 Base-Backbone interact. energy: -0.710 local terms energy: -362.242527 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -67.458 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -103.171 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1315.946677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.946677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.746677 (E_RNA) where: Base-Base interactions energy: -793.652 where: short stacking energy: -323.855 Base-Backbone interact. energy: -0.819 local terms energy: -343.275180 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -78.685 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -95.568 Dist. restrs. and SS energy: -178.200 (S_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: 167 Temperature: 1.050000 Total energy: -1260.456378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.456378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.056378 (E_RNA) where: Base-Base interactions energy: -759.692 where: short stacking energy: -322.012 Base-Backbone interact. energy: -1.322 local terms energy: -323.042502 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -89.342 Dist. restrs. and SS energy: -176.400 (S_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: 167 Temperature: 1.100000 Total energy: -1196.191085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.191085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.991085 (E_RNA) where: Base-Base interactions energy: -691.133 where: short stacking energy: -292.954 Base-Backbone interact. energy: -0.136 local terms energy: -326.722548 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -87.625 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1106.127492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.127492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.327492 (E_RNA) where: Base-Base interactions energy: -677.094 where: short stacking energy: -287.734 Base-Backbone interact. energy: -1.393 local terms energy: -308.840091 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: -118.800 (S_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: 167 Temperature: 1.200000 Total energy: -1045.322249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.322249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.922249 (E_RNA) where: Base-Base interactions energy: -574.106 where: short stacking energy: -259.684 Base-Backbone interact. energy: -0.635 local terms energy: -294.180503 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -72.841 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -998.300557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.300557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.900557 (E_RNA) where: Base-Base interactions energy: -542.680 where: short stacking energy: -234.234 Base-Backbone interact. energy: -0.600 local terms energy: -278.620976 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -992.309631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.309631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.709631 (E_RNA) where: Base-Base interactions energy: -552.236 where: short stacking energy: -221.944 Base-Backbone interact. energy: 1.597 local terms energy: -267.071074 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -961.740093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.740093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.740093 (E_RNA) where: Base-Base interactions energy: -542.369 where: short stacking energy: -239.358 Base-Backbone interact. energy: -0.486 local terms energy: -238.885105 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: -180.000 (S_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: -1418.585269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.585269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.585269 (E_RNA) where: Base-Base interactions energy: -850.491 where: short stacking energy: -375.761 Base-Backbone interact. energy: -1.460 local terms energy: -386.634776 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -86.882 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -112.240 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1354.583344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.583344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.383344 (E_RNA) where: Base-Base interactions energy: -817.061 where: short stacking energy: -353.064 Base-Backbone interact. energy: -0.653 local terms energy: -358.668930 where: bonds (distance) C4'-P energy: -64.471 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -78.695 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -98.959 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1331.804211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.804211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.804211 (E_RNA) where: Base-Base interactions energy: -787.251 where: short stacking energy: -337.380 Base-Backbone interact. energy: 0.730 local terms energy: -365.282934 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -53.178 tors. eta vs tors. theta energy: -111.247 Dist. restrs. and SS energy: -180.000 (S_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: 168 Temperature: 1.050000 Total energy: -1291.815270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.815270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.615270 (E_RNA) where: Base-Base interactions energy: -782.659 where: short stacking energy: -328.203 Base-Backbone interact. energy: -0.581 local terms energy: -330.375187 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -68.432 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -100.056 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1183.910112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.910112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.510112 (E_RNA) where: Base-Base interactions energy: -688.742 where: short stacking energy: -314.647 Base-Backbone interact. energy: -0.605 local terms energy: -318.163658 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -86.029 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1110.642845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.642845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.042845 (E_RNA) where: Base-Base interactions energy: -690.223 where: short stacking energy: -309.750 Base-Backbone interact. energy: -1.371 local terms energy: -298.448973 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: -120.600 (S_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: 168 Temperature: 1.200000 Total energy: -1045.519545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.519545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.119545 (E_RNA) where: Base-Base interactions energy: -587.779 where: short stacking energy: -265.886 Base-Backbone interact. energy: 0.211 local terms energy: -281.550852 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -69.703 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1003.892581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.892581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.492581 (E_RNA) where: Base-Base interactions energy: -557.073 where: short stacking energy: -243.802 Base-Backbone interact. energy: -1.771 local terms energy: -268.648500 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -967.841593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.841593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.441593 (E_RNA) where: Base-Base interactions energy: -527.419 where: short stacking energy: -229.019 Base-Backbone interact. energy: -0.280 local terms energy: -263.742365 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -977.529562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.529562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.329562 (E_RNA) where: Base-Base interactions energy: -519.666 where: short stacking energy: -221.079 Base-Backbone interact. energy: -3.121 local terms energy: -285.542217 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1412.333681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.333681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.933681 (E_RNA) where: Base-Base interactions energy: -861.725 where: short stacking energy: -367.152 Base-Backbone interact. energy: -1.592 local terms energy: -372.616960 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -106.740 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1370.884114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.884114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.684114 (E_RNA) where: Base-Base interactions energy: -825.861 where: short stacking energy: -364.376 Base-Backbone interact. energy: -1.327 local terms energy: -365.496455 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -77.109 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -121.461 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1347.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.455069 (E_RNA) where: Base-Base interactions energy: -805.024 where: short stacking energy: -359.488 Base-Backbone interact. energy: 0.147 local terms energy: -366.577508 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -79.189 flat angles P-C4'-P energy: -52.909 tors. eta vs tors. theta energy: -103.146 Dist. restrs. and SS energy: -176.400 (S_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: 169 Temperature: 1.050000 Total energy: -1255.443937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.443937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.043937 (E_RNA) where: Base-Base interactions energy: -745.516 where: short stacking energy: -318.441 Base-Backbone interact. energy: -0.632 local terms energy: -332.895487 where: bonds (distance) C4'-P energy: -56.388 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -78.177 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -100.421 Dist. restrs. and SS energy: -176.400 (S_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: 169 Temperature: 1.100000 Total energy: -1245.944117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.944117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.744117 (E_RNA) where: Base-Base interactions energy: -729.120 where: short stacking energy: -300.010 Base-Backbone interact. energy: 0.228 local terms energy: -338.851710 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -71.697 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -89.371 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1087.843739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.843739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.243739 (E_RNA) where: Base-Base interactions energy: -681.371 where: short stacking energy: -283.539 Base-Backbone interact. energy: -0.447 local terms energy: -285.425841 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: -120.600 (S_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: 169 Temperature: 1.200000 Total energy: -1031.131048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.131048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.731048 (E_RNA) where: Base-Base interactions energy: -563.273 where: short stacking energy: -258.086 Base-Backbone interact. energy: -0.428 local terms energy: -291.030888 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: -176.400 (S_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: 169 Temperature: 1.250000 Total energy: -1023.438995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.438995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.438995 (E_RNA) where: Base-Base interactions energy: -567.570 where: short stacking energy: -245.627 Base-Backbone interact. energy: -0.859 local terms energy: -275.010219 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -976.971856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.971856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.771856 (E_RNA) where: Base-Base interactions energy: -530.142 where: short stacking energy: -215.038 Base-Backbone interact. energy: 0.429 local terms energy: -269.058738 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: -178.200 (S_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: 169 Temperature: 1.350000 Total energy: -981.972876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.972876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.772876 (E_RNA) where: Base-Base interactions energy: -553.088 where: short stacking energy: -241.991 Base-Backbone interact. energy: -0.802 local terms energy: -249.882041 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1410.355683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.355683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.355683 (E_RNA) where: Base-Base interactions energy: -848.863 where: short stacking energy: -362.313 Base-Backbone interact. energy: -1.046 local terms energy: -380.446840 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -74.812 flat angles P-C4'-P energy: -57.180 tors. eta vs tors. theta energy: -114.612 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1384.774150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.774150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.574150 (E_RNA) where: Base-Base interactions energy: -834.659 where: short stacking energy: -353.599 Base-Backbone interact. energy: 4.364 local terms energy: -376.278257 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -58.825 tors. eta vs tors. theta energy: -106.322 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1351.317268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.317268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.317268 (E_RNA) where: Base-Base interactions energy: -804.294 where: short stacking energy: -347.232 Base-Backbone interact. energy: -0.577 local terms energy: -366.446003 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -56.751 tors. eta vs tors. theta energy: -111.719 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1257.253173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.253173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.053173 (E_RNA) where: Base-Base interactions energy: -744.408 where: short stacking energy: -301.582 Base-Backbone interact. energy: 0.655 local terms energy: -335.300574 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -85.726 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1213.428555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.428555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.828555 (E_RNA) where: Base-Base interactions energy: -721.302 where: short stacking energy: -329.323 Base-Backbone interact. energy: -0.437 local terms energy: -317.089767 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -99.839 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1099.817332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.817332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.417332 (E_RNA) where: Base-Base interactions energy: -676.349 where: short stacking energy: -285.308 Base-Backbone interact. energy: -0.946 local terms energy: -300.122788 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -73.454 Dist. restrs. and SS energy: -122.400 (S_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: 170 Temperature: 1.200000 Total energy: -1047.940141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.940141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.940141 (E_RNA) where: Base-Base interactions energy: -577.939 where: short stacking energy: -241.088 Base-Backbone interact. energy: 1.146 local terms energy: -291.147603 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -71.042 Dist. restrs. and SS energy: -180.000 (S_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: 170 Temperature: 1.250000 Total energy: -1040.827552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.827552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.627552 (E_RNA) where: Base-Base interactions energy: -557.879 where: short stacking energy: -249.438 Base-Backbone interact. energy: 1.934 local terms energy: -306.682934 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -72.566 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -974.412612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.412612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.212612 (E_RNA) where: Base-Base interactions energy: -537.854 where: short stacking energy: -231.656 Base-Backbone interact. energy: -1.143 local terms energy: -257.214795 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -949.553071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.553071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.153071 (E_RNA) where: Base-Base interactions energy: -523.121 where: short stacking energy: -217.736 Base-Backbone interact. energy: -0.963 local terms energy: -249.068979 where: bonds (distance) C4'-P energy: -62.235 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1383.792036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.792036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.792036 (E_RNA) where: Base-Base interactions energy: -833.964 where: short stacking energy: -357.287 Base-Backbone interact. energy: -0.708 local terms energy: -369.119930 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -78.329 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -110.742 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1379.538520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.538520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.538520 (E_RNA) where: Base-Base interactions energy: -815.349 where: short stacking energy: -369.725 Base-Backbone interact. energy: -0.343 local terms energy: -383.846430 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -67.011 flat angles C4'-P-C4' energy: -81.383 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -117.679 Dist. restrs. and SS energy: -180.000 (S_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: 171 Temperature: 1.000000 Total energy: -1383.669339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.669339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.269339 (E_RNA) where: Base-Base interactions energy: -835.514 where: short stacking energy: -356.905 Base-Backbone interact. energy: 4.365 local terms energy: -376.120284 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -112.233 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1243.290716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.290716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.690716 (E_RNA) where: Base-Base interactions energy: -739.970 where: short stacking energy: -317.200 Base-Backbone interact. energy: -1.325 local terms energy: -327.395908 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -90.941 Dist. restrs. and SS energy: -174.600 (S_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: 171 Temperature: 1.100000 Total energy: -1244.424284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.424284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.224284 (E_RNA) where: Base-Base interactions energy: -722.056 where: short stacking energy: -330.336 Base-Backbone interact. energy: -0.080 local terms energy: -344.088330 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -104.491 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1072.126140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.126140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.326140 (E_RNA) where: Base-Base interactions energy: -587.887 where: short stacking energy: -269.012 Base-Backbone interact. energy: -0.489 local terms energy: -310.950524 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1047.828709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.828709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.428709 (E_RNA) where: Base-Base interactions energy: -632.790 where: short stacking energy: -278.211 Base-Backbone interact. energy: -0.642 local terms energy: -291.996588 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -77.626 Dist. restrs. and SS energy: -122.400 (S_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: 171 Temperature: 1.250000 Total energy: -1007.068882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.068882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.468882 (E_RNA) where: Base-Base interactions energy: -561.014 where: short stacking energy: -256.633 Base-Backbone interact. energy: -0.760 local terms energy: -270.695192 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -994.521403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.521403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.321403 (E_RNA) where: Base-Base interactions energy: -551.272 where: short stacking energy: -228.256 Base-Backbone interact. energy: -1.407 local terms energy: -263.641851 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -965.192948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.192948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.392948 (E_RNA) where: Base-Base interactions energy: -536.932 where: short stacking energy: -219.200 Base-Backbone interact. energy: -0.471 local terms energy: -254.989247 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -64.159 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1386.483976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.483976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.483976 (E_RNA) where: Base-Base interactions energy: -824.173 where: short stacking energy: -358.978 Base-Backbone interact. energy: -0.039 local terms energy: -382.271459 where: bonds (distance) C4'-P energy: -73.805 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -78.828 flat angles P-C4'-P energy: -55.918 tors. eta vs tors. theta energy: -105.550 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1371.072535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.072535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.872535 (E_RNA) where: Base-Base interactions energy: -819.129 where: short stacking energy: -349.505 Base-Backbone interact. energy: 0.187 local terms energy: -373.930651 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -82.303 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -114.074 Dist. restrs. and SS energy: -178.200 (S_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: 172 Temperature: 1.000000 Total energy: -1380.194765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.194765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.994765 (E_RNA) where: Base-Base interactions energy: -822.707 where: short stacking energy: -358.690 Base-Backbone interact. energy: 2.737 local terms energy: -382.024677 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -70.608 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -113.736 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1250.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.181292 (E_RNA) where: Base-Base interactions energy: -742.335 where: short stacking energy: -308.840 Base-Backbone interact. energy: -0.092 local terms energy: -329.753996 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -92.997 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1251.119275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.119275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.519275 (E_RNA) where: Base-Base interactions energy: -732.488 where: short stacking energy: -326.039 Base-Backbone interact. energy: -0.699 local terms energy: -343.331882 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -49.317 tors. eta vs tors. theta energy: -99.812 Dist. restrs. and SS energy: -174.600 (S_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: 172 Temperature: 1.150000 Total energy: -1086.363371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.763371 (E_RNA) where: Base-Base interactions energy: -614.840 where: short stacking energy: -282.525 Base-Backbone interact. energy: -0.254 local terms energy: -296.669417 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1054.565279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.565279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.165279 (E_RNA) where: Base-Base interactions energy: -638.138 where: short stacking energy: -268.076 Base-Backbone interact. energy: 6.104 local terms energy: -300.130427 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: -122.400 (S_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: 172 Temperature: 1.250000 Total energy: -1023.004446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.004446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.804446 (E_RNA) where: Base-Base interactions energy: -574.583 where: short stacking energy: -256.371 Base-Backbone interact. energy: 0.842 local terms energy: -271.062884 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -967.933674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.933674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.333674 (E_RNA) where: Base-Base interactions energy: -517.902 where: short stacking energy: -220.764 Base-Backbone interact. energy: 2.423 local terms energy: -277.854626 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: -174.600 (S_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: 172 Temperature: 1.350000 Total energy: -992.163484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.163484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.763484 (E_RNA) where: Base-Base interactions energy: -553.149 where: short stacking energy: -247.153 Base-Backbone interact. energy: -1.175 local terms energy: -261.439947 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1390.555120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.555120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.355120 (E_RNA) where: Base-Base interactions energy: -841.139 where: short stacking energy: -363.233 Base-Backbone interact. energy: 1.545 local terms energy: -372.761412 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -79.970 flat angles P-C4'-P energy: -56.167 tors. eta vs tors. theta energy: -111.256 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1384.988727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.988727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.988727 (E_RNA) where: Base-Base interactions energy: -829.250 where: short stacking energy: -369.617 Base-Backbone interact. energy: -1.425 local terms energy: -374.314039 where: bonds (distance) C4'-P energy: -74.212 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -78.290 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -111.193 Dist. restrs. and SS energy: -180.000 (S_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: 173 Temperature: 1.000000 Total energy: -1354.501689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.501689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.301689 (E_RNA) where: Base-Base interactions energy: -811.025 where: short stacking energy: -343.587 Base-Backbone interact. energy: -0.620 local terms energy: -364.656869 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -113.748 Dist. restrs. and SS energy: -178.200 (S_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: 173 Temperature: 1.050000 Total energy: -1264.862923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.862923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.262923 (E_RNA) where: Base-Base interactions energy: -752.080 where: short stacking energy: -321.511 Base-Backbone interact. energy: -1.734 local terms energy: -336.449298 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: -174.600 (S_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: 173 Temperature: 1.100000 Total energy: -1200.107425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.107425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.707425 (E_RNA) where: Base-Base interactions energy: -695.068 where: short stacking energy: -295.231 Base-Backbone interact. energy: -0.396 local terms energy: -328.242596 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -89.426 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1076.921169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.921169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.121169 (E_RNA) where: Base-Base interactions energy: -648.978 where: short stacking energy: -289.070 Base-Backbone interact. energy: 6.341 local terms energy: -315.484180 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -82.589 Dist. restrs. and SS energy: -118.800 (S_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: 173 Temperature: 1.200000 Total energy: -1051.092640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.092640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.892640 (E_RNA) where: Base-Base interactions energy: -582.783 where: short stacking energy: -248.236 Base-Backbone interact. energy: -1.125 local terms energy: -288.984224 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1036.294669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.294669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.494669 (E_RNA) where: Base-Base interactions energy: -597.568 where: short stacking energy: -244.577 Base-Backbone interact. energy: -0.900 local terms energy: -265.025874 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -63.523 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1005.775276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.775276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.375276 (E_RNA) where: Base-Base interactions energy: -558.342 where: short stacking energy: -247.132 Base-Backbone interact. energy: 0.764 local terms energy: -271.797604 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -956.539747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.539747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.539747 (E_RNA) where: Base-Base interactions energy: -524.248 where: short stacking energy: -214.173 Base-Backbone interact. energy: -0.243 local terms energy: -252.049082 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1382.556176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.556176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.756176 (E_RNA) where: Base-Base interactions energy: -835.944 where: short stacking energy: -370.585 Base-Backbone interact. energy: -0.205 local terms energy: -373.607190 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -69.022 flat angles C4'-P-C4' energy: -82.167 flat angles P-C4'-P energy: -56.555 tors. eta vs tors. theta energy: -107.123 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1362.943107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.943107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.743107 (E_RNA) where: Base-Base interactions energy: -809.052 where: short stacking energy: -345.752 Base-Backbone interact. energy: -0.387 local terms energy: -375.303736 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -61.549 tors. eta vs tors. theta energy: -106.130 Dist. restrs. and SS energy: -178.200 (S_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: 174 Temperature: 1.000000 Total energy: -1362.108313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.308313 (E_RNA) where: Base-Base interactions energy: -805.506 where: short stacking energy: -346.279 Base-Backbone interact. energy: -0.245 local terms energy: -383.557900 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -71.543 flat angles C4'-P-C4' energy: -79.116 flat angles P-C4'-P energy: -55.949 tors. eta vs tors. theta energy: -108.287 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1279.473823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.473823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.873823 (E_RNA) where: Base-Base interactions energy: -760.947 where: short stacking energy: -318.864 Base-Backbone interact. energy: 1.861 local terms energy: -345.787191 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -78.365 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -87.587 Dist. restrs. and SS energy: -174.600 (S_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: 174 Temperature: 1.100000 Total energy: -1205.013964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.013964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.613964 (E_RNA) where: Base-Base interactions energy: -696.006 where: short stacking energy: -322.465 Base-Backbone interact. energy: -1.306 local terms energy: -331.302496 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -73.319 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1094.562001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.562001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.962001 (E_RNA) where: Base-Base interactions energy: -683.089 where: short stacking energy: -277.261 Base-Backbone interact. energy: -0.112 local terms energy: -290.761889 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -74.143 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1038.670520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.670520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.670520 (E_RNA) where: Base-Base interactions energy: -577.507 where: short stacking energy: -249.122 Base-Backbone interact. energy: 0.959 local terms energy: -282.122507 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1009.339251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.339251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.139251 (E_RNA) where: Base-Base interactions energy: -568.546 where: short stacking energy: -247.352 Base-Backbone interact. energy: -0.477 local terms energy: -262.116050 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -996.727865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.727865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.527865 (E_RNA) where: Base-Base interactions energy: -543.538 where: short stacking energy: -230.581 Base-Backbone interact. energy: -1.912 local terms energy: -273.077965 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: -178.200 (S_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: 174 Temperature: 1.350000 Total energy: -962.900228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.900228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.100228 (E_RNA) where: Base-Base interactions energy: -544.833 where: short stacking energy: -236.851 Base-Backbone interact. energy: -1.550 local terms energy: -243.716849 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1403.804834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.804834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.604834 (E_RNA) where: Base-Base interactions energy: -839.013 where: short stacking energy: -367.267 Base-Backbone interact. energy: -0.606 local terms energy: -385.985294 where: bonds (distance) C4'-P energy: -69.247 bonds (distance) P-C4' energy: -73.769 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -116.124 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1381.921911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.921911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.721911 (E_RNA) where: Base-Base interactions energy: -822.009 where: short stacking energy: -357.435 Base-Backbone interact. energy: 0.349 local terms energy: -382.062138 where: bonds (distance) C4'-P energy: -67.372 bonds (distance) P-C4' energy: -70.389 flat angles C4'-P-C4' energy: -78.634 flat angles P-C4'-P energy: -51.765 tors. eta vs tors. theta energy: -113.902 Dist. restrs. and SS energy: -178.200 (S_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: 175 Temperature: 1.000000 Total energy: -1366.589412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.589412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.389412 (E_RNA) where: Base-Base interactions energy: -827.825 where: short stacking energy: -353.867 Base-Backbone interact. energy: -0.001 local terms energy: -360.564162 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -109.707 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1274.975187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.975187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.775187 (E_RNA) where: Base-Base interactions energy: -752.127 where: short stacking energy: -323.356 Base-Backbone interact. energy: -0.450 local terms energy: -344.198098 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -88.831 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1165.920814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.920814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.920814 (E_RNA) where: Base-Base interactions energy: -668.597 where: short stacking energy: -295.488 Base-Backbone interact. energy: -0.180 local terms energy: -317.144027 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -64.309 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1065.893385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.893385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.493385 (E_RNA) where: Base-Base interactions energy: -591.539 where: short stacking energy: -274.199 Base-Backbone interact. energy: -0.391 local terms energy: -297.563391 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1037.715289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.715289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.515289 (E_RNA) where: Base-Base interactions energy: -623.345 where: short stacking energy: -270.517 Base-Backbone interact. energy: -0.920 local terms energy: -289.250234 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -71.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1016.189155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.189155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.989155 (E_RNA) where: Base-Base interactions energy: -578.346 where: short stacking energy: -252.453 Base-Backbone interact. energy: -0.436 local terms energy: -259.207729 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -985.027806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.027806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.827806 (E_RNA) where: Base-Base interactions energy: -533.485 where: short stacking energy: -211.851 Base-Backbone interact. energy: 0.300 local terms energy: -273.642921 where: bonds (distance) C4'-P energy: -62.674 bonds (distance) P-C4' energy: -67.859 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: -178.200 (S_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: 175 Temperature: 1.350000 Total energy: -970.261587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.261587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.261587 (E_RNA) where: Base-Base interactions energy: -542.029 where: short stacking energy: -231.186 Base-Backbone interact. energy: 0.903 local terms energy: -249.135364 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1373.988250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.988250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.788250 (E_RNA) where: Base-Base interactions energy: -833.022 where: short stacking energy: -347.289 Base-Backbone interact. energy: -1.300 local terms energy: -361.466389 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -77.480 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -103.267 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1374.017632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.017632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.017632 (E_RNA) where: Base-Base interactions energy: -812.932 where: short stacking energy: -349.882 Base-Backbone interact. energy: -0.973 local terms energy: -380.112311 where: bonds (distance) C4'-P energy: -70.595 bonds (distance) P-C4' energy: -75.792 flat angles C4'-P-C4' energy: -69.489 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -114.842 Dist. restrs. and SS energy: -180.000 (S_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: 176 Temperature: 1.000000 Total energy: -1364.388266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.388266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.788266 (E_RNA) where: Base-Base interactions energy: -830.502 where: short stacking energy: -351.369 Base-Backbone interact. energy: -0.699 local terms energy: -358.587153 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -107.100 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1241.183981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.183981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.983981 (E_RNA) where: Base-Base interactions energy: -729.515 where: short stacking energy: -307.626 Base-Backbone interact. energy: -0.609 local terms energy: -332.859619 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -66.566 flat angles C4'-P-C4' energy: -73.861 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1184.386272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.386272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.186272 (E_RNA) where: Base-Base interactions energy: -673.859 where: short stacking energy: -293.630 Base-Backbone interact. energy: -0.181 local terms energy: -332.146847 where: bonds (distance) C4'-P energy: -67.886 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -70.646 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -78.786 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1053.014726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.014726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.014726 (E_RNA) where: Base-Base interactions energy: -585.991 where: short stacking energy: -258.789 Base-Backbone interact. energy: -0.711 local terms energy: -286.312918 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1064.230686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.230686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.830686 (E_RNA) where: Base-Base interactions energy: -673.925 where: short stacking energy: -278.095 Base-Backbone interact. energy: 1.531 local terms energy: -278.436867 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1000.834458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.834458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.634458 (E_RNA) where: Base-Base interactions energy: -566.956 where: short stacking energy: -242.476 Base-Backbone interact. energy: -0.065 local terms energy: -255.612623 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -981.771482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.771482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.571482 (E_RNA) where: Base-Base interactions energy: -544.007 where: short stacking energy: -243.095 Base-Backbone interact. energy: -0.720 local terms energy: -258.844481 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -65.385 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: -178.200 (S_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: 176 Temperature: 1.350000 Total energy: -956.049911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.049911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.049911 (E_RNA) where: Base-Base interactions energy: -553.873 where: short stacking energy: -239.458 Base-Backbone interact. energy: 1.138 local terms energy: -232.314448 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1392.236172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.236172 (E_RNA) where: Base-Base interactions energy: -843.588 where: short stacking energy: -356.592 Base-Backbone interact. energy: -0.461 local terms energy: -368.187163 where: bonds (distance) C4'-P energy: -65.272 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -79.537 flat angles P-C4'-P energy: -54.179 tors. eta vs tors. theta energy: -103.756 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1393.034124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.034124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.834124 (E_RNA) where: Base-Base interactions energy: -842.600 where: short stacking energy: -353.906 Base-Backbone interact. energy: -1.068 local terms energy: -371.166303 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -105.870 Dist. restrs. and SS energy: -178.200 (S_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: 177 Temperature: 1.000000 Total energy: -1355.452191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.452191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.052191 (E_RNA) where: Base-Base interactions energy: -806.062 where: short stacking energy: -354.002 Base-Backbone interact. energy: 0.858 local terms energy: -373.848530 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -72.414 flat angles P-C4'-P energy: -51.604 tors. eta vs tors. theta energy: -114.848 Dist. restrs. and SS energy: -176.400 (S_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: 177 Temperature: 1.050000 Total energy: -1219.752397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.752397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.552397 (E_RNA) where: Base-Base interactions energy: -706.662 where: short stacking energy: -329.040 Base-Backbone interact. energy: 2.708 local terms energy: -337.598513 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -69.636 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -93.941 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1166.044770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.044770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.244770 (E_RNA) where: Base-Base interactions energy: -673.987 where: short stacking energy: -289.557 Base-Backbone interact. energy: -1.068 local terms energy: -318.189612 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1103.473276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.473276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.673276 (E_RNA) where: Base-Base interactions energy: -683.782 where: short stacking energy: -281.325 Base-Backbone interact. energy: -0.205 local terms energy: -300.686552 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1029.250228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.250228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.650228 (E_RNA) where: Base-Base interactions energy: -557.257 where: short stacking energy: -258.191 Base-Backbone interact. energy: 0.183 local terms energy: -297.576310 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -66.100 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -987.633238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.633238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.433238 (E_RNA) where: Base-Base interactions energy: -558.640 where: short stacking energy: -241.966 Base-Backbone interact. energy: 2.779 local terms energy: -253.571543 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -987.426231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.426231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.826231 (E_RNA) where: Base-Base interactions energy: -532.351 where: short stacking energy: -223.493 Base-Backbone interact. energy: -1.551 local terms energy: -278.924201 where: bonds (distance) C4'-P energy: -54.742 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: -174.600 (S_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: 177 Temperature: 1.350000 Total energy: -967.274442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.274442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.274442 (E_RNA) where: Base-Base interactions energy: -531.749 where: short stacking energy: -226.726 Base-Backbone interact. energy: -0.532 local terms energy: -254.993201 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1390.867465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.867465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.667465 (E_RNA) where: Base-Base interactions energy: -827.645 where: short stacking energy: -359.805 Base-Backbone interact. energy: -0.788 local terms energy: -384.234666 where: bonds (distance) C4'-P energy: -73.528 bonds (distance) P-C4' energy: -73.063 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -106.041 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1393.003467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.003467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.003467 (E_RNA) where: Base-Base interactions energy: -830.958 where: short stacking energy: -361.649 Base-Backbone interact. energy: -1.158 local terms energy: -380.887671 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -80.463 flat angles C4'-P-C4' energy: -76.047 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -106.072 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1366.979422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.979422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.979422 (E_RNA) where: Base-Base interactions energy: -817.089 where: short stacking energy: -355.088 Base-Backbone interact. energy: -0.241 local terms energy: -369.649139 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -55.627 tors. eta vs tors. theta energy: -112.476 Dist. restrs. and SS energy: -180.000 (S_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: 178 Temperature: 1.050000 Total energy: -1222.985950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.985950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.185950 (E_RNA) where: Base-Base interactions energy: -713.708 where: short stacking energy: -324.680 Base-Backbone interact. energy: 0.041 local terms energy: -336.518346 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -87.482 Dist. restrs. and SS energy: -172.800 (S_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: 178 Temperature: 1.100000 Total energy: -1151.068194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.068194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.868194 (E_RNA) where: Base-Base interactions energy: -657.565 where: short stacking energy: -287.486 Base-Backbone interact. energy: -1.627 local terms energy: -313.676198 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -53.281 tors. eta vs tors. theta energy: -81.327 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1080.037894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.037894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.837894 (E_RNA) where: Base-Base interactions energy: -642.634 where: short stacking energy: -283.119 Base-Backbone interact. energy: -0.292 local terms energy: -312.912291 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -67.498 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1023.571155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.571155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.771155 (E_RNA) where: Base-Base interactions energy: -580.179 where: short stacking energy: -246.249 Base-Backbone interact. energy: 4.698 local terms energy: -275.289320 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: -172.800 (S_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: 178 Temperature: 1.250000 Total energy: -976.596124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.596124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.196124 (E_RNA) where: Base-Base interactions energy: -559.988 where: short stacking energy: -230.611 Base-Backbone interact. energy: -0.678 local terms energy: -239.529921 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -983.707225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.707225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.507225 (E_RNA) where: Base-Base interactions energy: -551.882 where: short stacking energy: -251.488 Base-Backbone interact. energy: 0.528 local terms energy: -263.153024 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -65.550 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: -169.200 (S_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: 178 Temperature: 1.350000 Total energy: -943.020214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.020214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.820214 (E_RNA) where: Base-Base interactions energy: -547.841 where: short stacking energy: -231.672 Base-Backbone interact. energy: -1.114 local terms energy: -215.865953 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1408.727736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.727736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.727736 (E_RNA) where: Base-Base interactions energy: -856.888 where: short stacking energy: -371.389 Base-Backbone interact. energy: -0.173 local terms energy: -371.667334 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -111.067 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1400.022739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.022739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.022739 (E_RNA) where: Base-Base interactions energy: -852.981 where: short stacking energy: -374.046 Base-Backbone interact. energy: 0.253 local terms energy: -367.294737 where: bonds (distance) C4'-P energy: -60.960 bonds (distance) P-C4' energy: -64.269 flat angles C4'-P-C4' energy: -76.635 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -111.810 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1373.308101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.308101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.308101 (E_RNA) where: Base-Base interactions energy: -813.900 where: short stacking energy: -355.663 Base-Backbone interact. energy: -0.839 local terms energy: -378.568914 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -64.846 flat angles C4'-P-C4' energy: -75.121 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -109.947 Dist. restrs. and SS energy: -180.000 (S_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: 179 Temperature: 1.050000 Total energy: -1188.376916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.376916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.176916 (E_RNA) where: Base-Base interactions energy: -688.623 where: short stacking energy: -323.171 Base-Backbone interact. energy: -1.336 local terms energy: -320.218473 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -72.137 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -93.663 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1185.580114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.580114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.180114 (E_RNA) where: Base-Base interactions energy: -694.310 where: short stacking energy: -295.347 Base-Backbone interact. energy: -0.533 local terms energy: -314.337402 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1048.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.201847 (E_RNA) where: Base-Base interactions energy: -581.402 where: short stacking energy: -262.066 Base-Backbone interact. energy: -0.749 local terms energy: -290.050434 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1073.147031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.147031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.747031 (E_RNA) where: Base-Base interactions energy: -668.646 where: short stacking energy: -274.722 Base-Backbone interact. energy: -0.646 local terms energy: -281.455146 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -993.273834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.273834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.073834 (E_RNA) where: Base-Base interactions energy: -553.634 where: short stacking energy: -242.444 Base-Backbone interact. energy: -1.261 local terms energy: -260.179037 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -987.660915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.660915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.460915 (E_RNA) where: Base-Base interactions energy: -551.114 where: short stacking energy: -242.648 Base-Backbone interact. energy: 1.219 local terms energy: -259.566149 where: bonds (distance) C4'-P energy: -57.608 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: -178.200 (S_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: 179 Temperature: 1.350000 Total energy: -952.880751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.880751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.080751 (E_RNA) where: Base-Base interactions energy: -523.082 where: short stacking energy: -217.969 Base-Backbone interact. energy: -1.767 local terms energy: -255.230882 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: -172.800 (S_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: 180 Temperature: 0.900000 Total energy: -1410.419671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.419671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.419671 (E_RNA) where: Base-Base interactions energy: -845.930 where: short stacking energy: -361.870 Base-Backbone interact. energy: -0.886 local terms energy: -383.603672 where: bonds (distance) C4'-P energy: -68.124 bonds (distance) P-C4' energy: -69.204 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -111.631 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1361.167791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.167791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.767791 (E_RNA) where: Base-Base interactions energy: -814.957 where: short stacking energy: -367.295 Base-Backbone interact. energy: -0.964 local terms energy: -368.847117 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -103.673 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1365.232860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.232860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.832860 (E_RNA) where: Base-Base interactions energy: -822.398 where: short stacking energy: -360.306 Base-Backbone interact. energy: -0.911 local terms energy: -365.523897 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -74.486 flat angles P-C4'-P energy: -54.936 tors. eta vs tors. theta energy: -112.264 Dist. restrs. and SS energy: -176.400 (S_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: 180 Temperature: 1.050000 Total energy: -1189.401190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.401190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.201190 (E_RNA) where: Base-Base interactions energy: -692.845 where: short stacking energy: -297.801 Base-Backbone interact. energy: 0.267 local terms energy: -318.623305 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -61.014 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -83.375 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1183.839570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.839570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.439570 (E_RNA) where: Base-Base interactions energy: -689.087 where: short stacking energy: -298.840 Base-Backbone interact. energy: 0.137 local terms energy: -318.489188 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -48.085 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1085.302408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.302408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.502408 (E_RNA) where: Base-Base interactions energy: -612.043 where: short stacking energy: -265.327 Base-Backbone interact. energy: 1.274 local terms energy: -301.733643 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -61.463 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1055.554300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.554300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.154300 (E_RNA) where: Base-Base interactions energy: -627.606 where: short stacking energy: -255.547 Base-Backbone interact. energy: -1.166 local terms energy: -304.382726 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -991.821774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.821774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.421774 (E_RNA) where: Base-Base interactions energy: -534.064 where: short stacking energy: -228.990 Base-Backbone interact. energy: -0.682 local terms energy: -280.675840 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -986.377140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.377140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.377140 (E_RNA) where: Base-Base interactions energy: -538.652 where: short stacking energy: -219.221 Base-Backbone interact. energy: -0.072 local terms energy: -267.652906 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -954.467982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.467982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.667982 (E_RNA) where: Base-Base interactions energy: -531.642 where: short stacking energy: -207.516 Base-Backbone interact. energy: 0.036 local terms energy: -250.062559 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: -172.800 (S_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: 181 Temperature: 0.900000 Total energy: -1417.341194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.341194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.941194 (E_RNA) where: Base-Base interactions energy: -863.758 where: short stacking energy: -387.413 Base-Backbone interact. energy: -1.094 local terms energy: -376.089056 where: bonds (distance) C4'-P energy: -68.589 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -111.809 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1359.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.855513 (E_RNA) where: Base-Base interactions energy: -816.120 where: short stacking energy: -361.556 Base-Backbone interact. energy: -1.119 local terms energy: -362.616760 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -71.909 flat angles P-C4'-P energy: -62.869 tors. eta vs tors. theta energy: -109.275 Dist. restrs. and SS energy: -180.000 (S_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: 181 Temperature: 1.000000 Total energy: -1340.743446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.743446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.543446 (E_RNA) where: Base-Base interactions energy: -808.210 where: short stacking energy: -349.718 Base-Backbone interact. energy: -0.942 local terms energy: -353.391562 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -104.620 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1201.074171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.074171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.474171 (E_RNA) where: Base-Base interactions energy: -708.717 where: short stacking energy: -312.510 Base-Backbone interact. energy: -0.435 local terms energy: -317.322466 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -86.205 Dist. restrs. and SS energy: -174.600 (S_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: 181 Temperature: 1.100000 Total energy: -1188.364237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.364237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.164237 (E_RNA) where: Base-Base interactions energy: -692.023 where: short stacking energy: -302.231 Base-Backbone interact. energy: 1.523 local terms energy: -319.663846 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -84.718 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1101.450484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.450484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.250484 (E_RNA) where: Base-Base interactions energy: -628.662 where: short stacking energy: -267.733 Base-Backbone interact. energy: 0.194 local terms energy: -294.783065 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -65.902 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1045.184315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.184315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.384315 (E_RNA) where: Base-Base interactions energy: -640.987 where: short stacking energy: -258.644 Base-Backbone interact. energy: -0.193 local terms energy: -285.203696 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -66.398 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -60.672 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1009.080603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.080603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.680603 (E_RNA) where: Base-Base interactions energy: -569.281 where: short stacking energy: -240.842 Base-Backbone interact. energy: -0.202 local terms energy: -263.197919 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1032.895909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.895909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.495909 (E_RNA) where: Base-Base interactions energy: -581.882 where: short stacking energy: -262.034 Base-Backbone interact. energy: -1.113 local terms energy: -273.500159 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -72.958 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -963.491565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.491565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.691565 (E_RNA) where: Base-Base interactions energy: -521.568 where: short stacking energy: -212.731 Base-Backbone interact. energy: 2.301 local terms energy: -271.424149 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: -172.800 (S_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: 182 Temperature: 0.900000 Total energy: -1408.752444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.752444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.152444 (E_RNA) where: Base-Base interactions energy: -853.266 where: short stacking energy: -375.125 Base-Backbone interact. energy: -1.074 local terms energy: -379.812339 where: bonds (distance) C4'-P energy: -69.964 bonds (distance) P-C4' energy: -70.611 flat angles C4'-P-C4' energy: -74.423 flat angles P-C4'-P energy: -54.114 tors. eta vs tors. theta energy: -110.700 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1363.684421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.684421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.284421 (E_RNA) where: Base-Base interactions energy: -814.753 where: short stacking energy: -357.556 Base-Backbone interact. energy: -0.548 local terms energy: -371.983387 where: bonds (distance) C4'-P energy: -71.333 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -110.762 Dist. restrs. and SS energy: -176.400 (S_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: 182 Temperature: 1.000000 Total energy: -1358.052335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.052335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.052335 (E_RNA) where: Base-Base interactions energy: -831.955 where: short stacking energy: -364.705 Base-Backbone interact. energy: 0.149 local terms energy: -346.245778 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -108.745 Dist. restrs. and SS energy: -180.000 (S_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: 182 Temperature: 1.050000 Total energy: -1198.360021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.360021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.960021 (E_RNA) where: Base-Base interactions energy: -693.504 where: short stacking energy: -318.263 Base-Backbone interact. energy: 2.160 local terms energy: -330.616198 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -92.257 Dist. restrs. and SS energy: -176.400 (S_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: 182 Temperature: 1.100000 Total energy: -1201.650793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.650793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.450793 (E_RNA) where: Base-Base interactions energy: -688.733 where: short stacking energy: -303.587 Base-Backbone interact. energy: -0.997 local terms energy: -333.720051 where: bonds (distance) C4'-P energy: -69.247 bonds (distance) P-C4' energy: -73.874 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -87.462 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1076.207958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.207958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.207958 (E_RNA) where: Base-Base interactions energy: -602.029 where: short stacking energy: -269.056 Base-Backbone interact. energy: -0.049 local terms energy: -303.130217 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1051.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.141392 (E_RNA) where: Base-Base interactions energy: -576.797 where: short stacking energy: -254.355 Base-Backbone interact. energy: -0.504 local terms energy: -297.839679 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -67.537 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1011.782522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.782522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.982522 (E_RNA) where: Base-Base interactions energy: -626.202 where: short stacking energy: -248.401 Base-Backbone interact. energy: -0.310 local terms energy: -266.469798 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -980.020329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.020329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.220329 (E_RNA) where: Base-Base interactions energy: -544.659 where: short stacking energy: -235.842 Base-Backbone interact. energy: 0.076 local terms energy: -262.637463 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -960.637180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.637180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.437180 (E_RNA) where: Base-Base interactions energy: -521.621 where: short stacking energy: -227.850 Base-Backbone interact. energy: -0.428 local terms energy: -260.388595 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1419.478888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.478888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.278888 (E_RNA) where: Base-Base interactions energy: -863.050 where: short stacking energy: -388.744 Base-Backbone interact. energy: -0.509 local terms energy: -377.719990 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -64.864 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -58.537 tors. eta vs tors. theta energy: -117.590 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1359.623417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.623417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.223417 (E_RNA) where: Base-Base interactions energy: -805.777 where: short stacking energy: -351.161 Base-Backbone interact. energy: -0.954 local terms energy: -376.491831 where: bonds (distance) C4'-P energy: -71.858 bonds (distance) P-C4' energy: -63.718 flat angles C4'-P-C4' energy: -76.611 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -114.542 Dist. restrs. and SS energy: -176.400 (S_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: 183 Temperature: 1.000000 Total energy: -1351.438672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.438672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.438672 (E_RNA) where: Base-Base interactions energy: -802.536 where: short stacking energy: -350.169 Base-Backbone interact. energy: -0.385 local terms energy: -368.518182 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -69.608 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -111.243 Dist. restrs. and SS energy: -180.000 (S_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: 183 Temperature: 1.050000 Total energy: -1213.525549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.525549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.525549 (E_RNA) where: Base-Base interactions energy: -705.440 where: short stacking energy: -295.755 Base-Backbone interact. energy: -0.551 local terms energy: -327.534231 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -63.939 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -84.164 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1183.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.500149 (E_RNA) where: Base-Base interactions energy: -681.445 where: short stacking energy: -288.427 Base-Backbone interact. energy: -2.691 local terms energy: -323.363819 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -81.847 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1044.187191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.187191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.587191 (E_RNA) where: Base-Base interactions energy: -581.502 where: short stacking energy: -264.712 Base-Backbone interact. energy: -1.397 local terms energy: -286.688025 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1044.269623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.269623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.869623 (E_RNA) where: Base-Base interactions energy: -596.028 where: short stacking energy: -237.885 Base-Backbone interact. energy: 0.075 local terms energy: -271.916738 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -994.010263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.010263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.410263 (E_RNA) where: Base-Base interactions energy: -598.109 where: short stacking energy: -234.084 Base-Backbone interact. energy: -0.234 local terms energy: -275.067065 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -974.986737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.986737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.786737 (E_RNA) where: Base-Base interactions energy: -535.434 where: short stacking energy: -227.723 Base-Backbone interact. energy: -1.459 local terms energy: -259.892885 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -965.279288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.279288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.479288 (E_RNA) where: Base-Base interactions energy: -535.616 where: short stacking energy: -232.771 Base-Backbone interact. energy: 2.239 local terms energy: -259.101965 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: -172.800 (S_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: 184 Temperature: 0.900000 Total energy: -1410.153742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.153742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.153742 (E_RNA) where: Base-Base interactions energy: -843.018 where: short stacking energy: -367.458 Base-Backbone interact. energy: -1.784 local terms energy: -385.352008 where: bonds (distance) C4'-P energy: -63.501 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -63.058 tors. eta vs tors. theta energy: -113.156 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1392.238123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.238123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.238123 (E_RNA) where: Base-Base interactions energy: -823.288 where: short stacking energy: -362.229 Base-Backbone interact. energy: -0.895 local terms energy: -388.054277 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -112.305 Dist. restrs. and SS energy: -180.000 (S_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: 184 Temperature: 1.000000 Total energy: -1337.965016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.965016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.765016 (E_RNA) where: Base-Base interactions energy: -800.455 where: short stacking energy: -353.499 Base-Backbone interact. energy: -0.500 local terms energy: -358.810053 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -69.334 flat angles P-C4'-P energy: -56.292 tors. eta vs tors. theta energy: -110.433 Dist. restrs. and SS energy: -178.200 (S_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: 184 Temperature: 1.050000 Total energy: -1226.127659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.127659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.127659 (E_RNA) where: Base-Base interactions energy: -714.484 where: short stacking energy: -316.411 Base-Backbone interact. energy: -0.997 local terms energy: -330.647453 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -92.990 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1203.207100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.207100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.407100 (E_RNA) where: Base-Base interactions energy: -705.790 where: short stacking energy: -300.479 Base-Backbone interact. energy: -0.344 local terms energy: -324.273934 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -61.491 flat angles C4'-P-C4' energy: -73.628 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -82.520 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1034.551001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.551001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.951001 (E_RNA) where: Base-Base interactions energy: -581.342 where: short stacking energy: -263.701 Base-Backbone interact. energy: -0.919 local terms energy: -277.690083 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1020.218708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.218708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.218708 (E_RNA) where: Base-Base interactions energy: -556.737 where: short stacking energy: -233.984 Base-Backbone interact. energy: 0.149 local terms energy: -283.630827 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1022.986391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.986391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.186391 (E_RNA) where: Base-Base interactions energy: -622.757 where: short stacking energy: -243.318 Base-Backbone interact. energy: 1.506 local terms energy: -282.934934 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -975.975775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.975775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.975775 (E_RNA) where: Base-Base interactions energy: -532.353 where: short stacking energy: -226.080 Base-Backbone interact. energy: -1.385 local terms energy: -262.237078 where: bonds (distance) C4'-P energy: -61.483 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -940.938327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.938327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.938327 (E_RNA) where: Base-Base interactions energy: -501.211 where: short stacking energy: -210.414 Base-Backbone interact. energy: -0.473 local terms energy: -268.253962 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: -171.000 (S_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: 185 Temperature: 0.900000 Total energy: -1404.451797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.451797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.251797 (E_RNA) where: Base-Base interactions energy: -848.119 where: short stacking energy: -366.169 Base-Backbone interact. energy: 1.730 local terms energy: -379.862899 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -68.240 flat angles C4'-P-C4' energy: -79.666 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -113.714 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1376.384846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.384846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.384846 (E_RNA) where: Base-Base interactions energy: -816.354 where: short stacking energy: -358.058 Base-Backbone interact. energy: -0.434 local terms energy: -379.596641 where: bonds (distance) C4'-P energy: -69.395 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -81.372 flat angles P-C4'-P energy: -52.012 tors. eta vs tors. theta energy: -111.302 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1343.244324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.244324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.244324 (E_RNA) where: Base-Base interactions energy: -801.478 where: short stacking energy: -350.786 Base-Backbone interact. energy: 0.255 local terms energy: -362.021053 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -75.562 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -115.359 Dist. restrs. and SS energy: -180.000 (S_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: 185 Temperature: 1.050000 Total energy: -1264.266845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.266845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.866845 (E_RNA) where: Base-Base interactions energy: -739.505 where: short stacking energy: -332.144 Base-Backbone interact. energy: 2.856 local terms energy: -351.217653 where: bonds (distance) C4'-P energy: -66.467 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -104.686 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1206.408923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.408923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.408923 (E_RNA) where: Base-Base interactions energy: -722.697 where: short stacking energy: -319.521 Base-Backbone interact. energy: 2.171 local terms energy: -305.882523 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -85.996 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1061.525145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.525145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.925145 (E_RNA) where: Base-Base interactions energy: -593.859 where: short stacking energy: -270.683 Base-Backbone interact. energy: -0.577 local terms energy: -292.489409 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1045.349881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.349881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.149881 (E_RNA) where: Base-Base interactions energy: -589.646 where: short stacking energy: -269.799 Base-Backbone interact. energy: -0.535 local terms energy: -276.968730 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1029.739699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.739699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.139699 (E_RNA) where: Base-Base interactions energy: -626.338 where: short stacking energy: -247.195 Base-Backbone interact. energy: 1.921 local terms energy: -284.722800 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -66.566 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1007.403657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.403657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.203657 (E_RNA) where: Base-Base interactions energy: -537.548 where: short stacking energy: -243.995 Base-Backbone interact. energy: -0.021 local terms energy: -291.635103 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -72.018 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -987.140344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.140344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.940344 (E_RNA) where: Base-Base interactions energy: -554.839 where: short stacking energy: -229.248 Base-Backbone interact. energy: -0.466 local terms energy: -253.635440 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1411.135553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.135553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.135553 (E_RNA) where: Base-Base interactions energy: -850.241 where: short stacking energy: -362.781 Base-Backbone interact. energy: -0.645 local terms energy: -380.249206 where: bonds (distance) C4'-P energy: -70.343 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -78.754 flat angles P-C4'-P energy: -57.710 tors. eta vs tors. theta energy: -102.151 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1365.064305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.064305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.664305 (E_RNA) where: Base-Base interactions energy: -823.277 where: short stacking energy: -354.717 Base-Backbone interact. energy: 0.425 local terms energy: -365.812815 where: bonds (distance) C4'-P energy: -63.310 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -114.272 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1341.850104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.850104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.450104 (E_RNA) where: Base-Base interactions energy: -793.634 where: short stacking energy: -342.898 Base-Backbone interact. energy: -0.746 local terms energy: -371.070418 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -68.455 flat angles C4'-P-C4' energy: -76.093 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -103.112 Dist. restrs. and SS energy: -176.400 (S_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: 186 Temperature: 1.050000 Total energy: -1260.552752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.552752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.352752 (E_RNA) where: Base-Base interactions energy: -723.576 where: short stacking energy: -308.662 Base-Backbone interact. energy: 2.228 local terms energy: -361.004396 where: bonds (distance) C4'-P energy: -68.951 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -97.851 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1187.095037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.095037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.495037 (E_RNA) where: Base-Base interactions energy: -700.184 where: short stacking energy: -301.296 Base-Backbone interact. energy: -0.214 local terms energy: -312.096486 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1041.010634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.010634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.010634 (E_RNA) where: Base-Base interactions energy: -568.309 where: short stacking energy: -253.240 Base-Backbone interact. energy: -0.725 local terms energy: -291.975790 where: bonds (distance) C4'-P energy: -64.279 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1012.606359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.606359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.406359 (E_RNA) where: Base-Base interactions energy: -550.098 where: short stacking energy: -231.499 Base-Backbone interact. energy: -0.546 local terms energy: -283.762716 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1063.017080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.017080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.417080 (E_RNA) where: Base-Base interactions energy: -651.859 where: short stacking energy: -265.092 Base-Backbone interact. energy: 3.091 local terms energy: -293.648756 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1000.072959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.072959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.872959 (E_RNA) where: Base-Base interactions energy: -569.479 where: short stacking energy: -239.475 Base-Backbone interact. energy: -0.780 local terms energy: -251.613470 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -955.500262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.500262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.300262 (E_RNA) where: Base-Base interactions energy: -519.712 where: short stacking energy: -213.842 Base-Backbone interact. energy: -1.284 local terms energy: -256.304254 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1397.386994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.386994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.186994 (E_RNA) where: Base-Base interactions energy: -837.192 where: short stacking energy: -368.843 Base-Backbone interact. energy: 0.441 local terms energy: -382.435792 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -112.266 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1362.265192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.265192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.065192 (E_RNA) where: Base-Base interactions energy: -815.393 where: short stacking energy: -363.089 Base-Backbone interact. energy: -0.419 local terms energy: -368.252854 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -59.994 tors. eta vs tors. theta energy: -111.855 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1354.369132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.369132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.369132 (E_RNA) where: Base-Base interactions energy: -811.598 where: short stacking energy: -353.257 Base-Backbone interact. energy: -0.390 local terms energy: -362.381014 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -107.327 Dist. restrs. and SS energy: -180.000 (S_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: 187 Temperature: 1.050000 Total energy: -1244.405389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.405389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.205389 (E_RNA) where: Base-Base interactions energy: -740.304 where: short stacking energy: -329.978 Base-Backbone interact. energy: -0.367 local terms energy: -325.534871 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -95.444 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1226.921107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.921107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.721107 (E_RNA) where: Base-Base interactions energy: -716.731 where: short stacking energy: -305.353 Base-Backbone interact. energy: -1.157 local terms energy: -330.833938 where: bonds (distance) C4'-P energy: -62.761 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -94.481 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1056.215707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.215707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.015707 (E_RNA) where: Base-Base interactions energy: -581.330 where: short stacking energy: -257.839 Base-Backbone interact. energy: 2.765 local terms energy: -299.451014 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1023.992534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.992534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.592534 (E_RNA) where: Base-Base interactions energy: -568.239 where: short stacking energy: -247.939 Base-Backbone interact. energy: 0.699 local terms energy: -280.052649 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -61.798 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1064.129514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.129514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.529514 (E_RNA) where: Base-Base interactions energy: -651.579 where: short stacking energy: -253.953 Base-Backbone interact. energy: 0.557 local terms energy: -292.506820 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -72.464 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -984.635684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.635684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.035684 (E_RNA) where: Base-Base interactions energy: -549.602 where: short stacking energy: -241.920 Base-Backbone interact. energy: -0.745 local terms energy: -259.687949 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -959.257601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.257601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.857601 (E_RNA) where: Base-Base interactions energy: -536.336 where: short stacking energy: -228.545 Base-Backbone interact. energy: -1.105 local terms energy: -245.416460 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: -176.400 (S_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: 188 Temperature: 0.900000 Total energy: -1401.508832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.508832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.508832 (E_RNA) where: Base-Base interactions energy: -834.400 where: short stacking energy: -368.483 Base-Backbone interact. energy: -0.955 local terms energy: -386.153549 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -79.038 flat angles P-C4'-P energy: -54.751 tors. eta vs tors. theta energy: -118.136 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1380.255103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.255103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.655103 (E_RNA) where: Base-Base interactions energy: -821.677 where: short stacking energy: -370.786 Base-Backbone interact. energy: 0.702 local terms energy: -384.679505 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -77.357 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -115.797 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1307.057397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.057397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.857397 (E_RNA) where: Base-Base interactions energy: -782.018 where: short stacking energy: -343.337 Base-Backbone interact. energy: 2.103 local terms energy: -348.941982 where: bonds (distance) C4'-P energy: -65.551 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -99.112 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1320.921422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.921422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.921422 (E_RNA) where: Base-Base interactions energy: -798.801 where: short stacking energy: -343.800 Base-Backbone interact. energy: -0.012 local terms energy: -342.108216 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -77.746 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -101.214 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1200.475141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.475141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.075141 (E_RNA) where: Base-Base interactions energy: -687.426 where: short stacking energy: -297.262 Base-Backbone interact. energy: -1.154 local terms energy: -335.494799 where: bonds (distance) C4'-P energy: -68.604 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1054.867323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.867323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.867323 (E_RNA) where: Base-Base interactions energy: -577.492 where: short stacking energy: -247.494 Base-Backbone interact. energy: 0.125 local terms energy: -297.500242 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1066.911229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.911229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.111229 (E_RNA) where: Base-Base interactions energy: -650.108 where: short stacking energy: -273.559 Base-Backbone interact. energy: -1.715 local terms energy: -296.288655 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -74.415 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -988.135051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.135051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.735051 (E_RNA) where: Base-Base interactions energy: -538.518 where: short stacking energy: -231.992 Base-Backbone interact. energy: 3.200 local terms energy: -276.417394 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -981.223661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.223661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.023661 (E_RNA) where: Base-Base interactions energy: -530.068 where: short stacking energy: -231.052 Base-Backbone interact. energy: -0.691 local terms energy: -272.265319 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -979.436085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.436085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.436085 (E_RNA) where: Base-Base interactions energy: -546.527 where: short stacking energy: -234.060 Base-Backbone interact. energy: -1.283 local terms energy: -251.626019 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: -180.000 (S_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: 189 Temperature: 0.900000 Total energy: -1403.249636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.249636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.249636 (E_RNA) where: Base-Base interactions energy: -840.680 where: short stacking energy: -369.316 Base-Backbone interact. energy: -1.490 local terms energy: -381.080373 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -84.021 flat angles P-C4'-P energy: -59.917 tors. eta vs tors. theta energy: -112.001 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1308.447568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.447568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.047568 (E_RNA) where: Base-Base interactions energy: -764.634 where: short stacking energy: -346.011 Base-Backbone interact. energy: -0.574 local terms energy: -366.840059 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -70.042 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -105.723 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1355.920955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.920955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.520955 (E_RNA) where: Base-Base interactions energy: -801.217 where: short stacking energy: -348.064 Base-Backbone interact. energy: -1.136 local terms energy: -377.167886 where: bonds (distance) C4'-P energy: -74.405 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -70.734 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -113.340 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1326.298194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.298194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.298194 (E_RNA) where: Base-Base interactions energy: -775.120 where: short stacking energy: -340.581 Base-Backbone interact. energy: -0.967 local terms energy: -370.211588 where: bonds (distance) C4'-P energy: -67.364 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -77.484 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -103.463 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1199.237202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.237202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.037202 (E_RNA) where: Base-Base interactions energy: -714.226 where: short stacking energy: -312.624 Base-Backbone interact. energy: 0.603 local terms energy: -307.413776 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -72.181 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -82.567 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1050.139613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.139613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.739613 (E_RNA) where: Base-Base interactions energy: -622.264 where: short stacking energy: -247.967 Base-Backbone interact. energy: -0.424 local terms energy: -305.051422 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -51.375 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1043.557595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.557595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.157595 (E_RNA) where: Base-Base interactions energy: -587.234 where: short stacking energy: -261.086 Base-Backbone interact. energy: -0.298 local terms energy: -279.626250 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1007.167672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.167672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.367672 (E_RNA) where: Base-Base interactions energy: -554.966 where: short stacking energy: -244.096 Base-Backbone interact. energy: -0.459 local terms energy: -278.942296 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -985.365454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.365454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.365454 (E_RNA) where: Base-Base interactions energy: -526.031 where: short stacking energy: -231.339 Base-Backbone interact. energy: -1.583 local terms energy: -286.751717 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -67.825 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -981.602661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.602661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.002661 (E_RNA) where: Base-Base interactions energy: -541.737 where: short stacking energy: -246.729 Base-Backbone interact. energy: -0.576 local terms energy: -264.690004 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -70.258 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: -174.600 (S_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: 190 Temperature: 0.900000 Total energy: -1393.285549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.285549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.285549 (E_RNA) where: Base-Base interactions energy: -829.546 where: short stacking energy: -357.980 Base-Backbone interact. energy: -0.469 local terms energy: -383.270002 where: bonds (distance) C4'-P energy: -70.588 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -80.600 flat angles P-C4'-P energy: -61.848 tors. eta vs tors. theta energy: -103.858 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1335.694206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.694206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.494206 (E_RNA) where: Base-Base interactions energy: -765.419 where: short stacking energy: -352.303 Base-Backbone interact. energy: -0.418 local terms energy: -391.657239 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -75.774 flat angles C4'-P-C4' energy: -83.390 flat angles P-C4'-P energy: -53.522 tors. eta vs tors. theta energy: -111.671 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1337.819271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.819271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.619271 (E_RNA) where: Base-Base interactions energy: -799.187 where: short stacking energy: -355.921 Base-Backbone interact. energy: -2.999 local terms energy: -357.433516 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -73.324 flat angles P-C4'-P energy: -58.812 tors. eta vs tors. theta energy: -107.134 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1320.680857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.680857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.680857 (E_RNA) where: Base-Base interactions energy: -781.732 where: short stacking energy: -349.547 Base-Backbone interact. energy: -0.240 local terms energy: -358.708905 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -65.690 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -108.473 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1121.924689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.924689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.524689 (E_RNA) where: Base-Base interactions energy: -689.073 where: short stacking energy: -275.609 Base-Backbone interact. energy: -1.343 local terms energy: -309.108532 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -81.546 Dist. restrs. and SS energy: -122.400 (S_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: 190 Temperature: 1.150000 Total energy: -1136.547645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.547645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.347645 (E_RNA) where: Base-Base interactions energy: -638.654 where: short stacking energy: -276.833 Base-Backbone interact. energy: -0.881 local terms energy: -318.813411 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1024.161551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.161551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.961551 (E_RNA) where: Base-Base interactions energy: -556.213 where: short stacking energy: -243.070 Base-Backbone interact. energy: -0.639 local terms energy: -289.109120 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1007.808471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.808471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.208471 (E_RNA) where: Base-Base interactions energy: -550.863 where: short stacking energy: -243.237 Base-Backbone interact. energy: -0.445 local terms energy: -281.900250 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -989.000694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.000694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.800694 (E_RNA) where: Base-Base interactions energy: -546.218 where: short stacking energy: -248.381 Base-Backbone interact. energy: -1.123 local terms energy: -263.459558 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -68.590 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -943.799918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.799918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.999918 (E_RNA) where: Base-Base interactions energy: -513.710 where: short stacking energy: -227.044 Base-Backbone interact. energy: 1.176 local terms energy: -258.466321 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: -172.800 (S_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: 191 Temperature: 0.900000 Total energy: -1393.210130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.210130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.210130 (E_RNA) where: Base-Base interactions energy: -827.584 where: short stacking energy: -362.932 Base-Backbone interact. energy: -0.825 local terms energy: -384.801015 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -72.752 flat angles C4'-P-C4' energy: -81.173 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -113.174 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1371.517446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.517446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.517446 (E_RNA) where: Base-Base interactions energy: -815.822 where: short stacking energy: -361.489 Base-Backbone interact. energy: -1.011 local terms energy: -374.684268 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -54.544 tors. eta vs tors. theta energy: -113.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1285.182657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.182657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.982657 (E_RNA) where: Base-Base interactions energy: -762.671 where: short stacking energy: -343.210 Base-Backbone interact. energy: 0.432 local terms energy: -344.743757 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -68.901 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -104.914 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1320.241787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.241787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.841787 (E_RNA) where: Base-Base interactions energy: -778.902 where: short stacking energy: -346.858 Base-Backbone interact. energy: -0.042 local terms energy: -364.897790 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -72.130 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -107.731 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1133.392717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.392717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.992717 (E_RNA) where: Base-Base interactions energy: -713.527 where: short stacking energy: -289.270 Base-Backbone interact. energy: 1.197 local terms energy: -298.662250 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -76.154 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1141.051610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.051610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.251610 (E_RNA) where: Base-Base interactions energy: -678.429 where: short stacking energy: -295.044 Base-Backbone interact. energy: 1.219 local terms energy: -291.041949 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -77.752 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1027.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.471036 (E_RNA) where: Base-Base interactions energy: -562.843 where: short stacking energy: -247.231 Base-Backbone interact. energy: 1.283 local terms energy: -289.910584 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -69.491 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1009.072879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.072879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.872879 (E_RNA) where: Base-Base interactions energy: -544.344 where: short stacking energy: -233.827 Base-Backbone interact. energy: 3.758 local terms energy: -290.286887 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -991.521884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.321884 (E_RNA) where: Base-Base interactions energy: -552.531 where: short stacking energy: -251.551 Base-Backbone interact. energy: 2.045 local terms energy: -262.836426 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -72.337 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -965.386343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.386343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.186343 (E_RNA) where: Base-Base interactions energy: -535.769 where: short stacking energy: -223.555 Base-Backbone interact. energy: -0.573 local terms energy: -250.844898 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1397.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.342112 (E_RNA) where: Base-Base interactions energy: -846.420 where: short stacking energy: -363.834 Base-Backbone interact. energy: -1.994 local terms energy: -368.927740 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -74.414 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -106.163 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1365.375792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.375792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.775792 (E_RNA) where: Base-Base interactions energy: -828.421 where: short stacking energy: -367.494 Base-Backbone interact. energy: -0.502 local terms energy: -361.852710 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -67.972 flat angles C4'-P-C4' energy: -74.945 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -117.625 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1370.360130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.360130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.360130 (E_RNA) where: Base-Base interactions energy: -825.714 where: short stacking energy: -375.749 Base-Backbone interact. energy: -0.832 local terms energy: -363.814103 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -81.424 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -112.404 Dist. restrs. and SS energy: -180.000 (S_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: 192 Temperature: 1.050000 Total energy: -1261.472879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.472879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.072879 (E_RNA) where: Base-Base interactions energy: -758.113 where: short stacking energy: -338.206 Base-Backbone interact. energy: -0.381 local terms energy: -326.579382 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -68.525 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -105.080 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1157.976744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.976744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.776744 (E_RNA) where: Base-Base interactions energy: -662.611 where: short stacking energy: -288.840 Base-Backbone interact. energy: -0.322 local terms energy: -316.843954 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -66.971 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -85.097 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1125.923569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.923569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.323569 (E_RNA) where: Base-Base interactions energy: -703.075 where: short stacking energy: -306.299 Base-Backbone interact. energy: -1.188 local terms energy: -301.060954 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1022.230476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.230476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.630476 (E_RNA) where: Base-Base interactions energy: -556.191 where: short stacking energy: -243.829 Base-Backbone interact. energy: -1.774 local terms energy: -289.665456 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1031.529467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.529467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.529467 (E_RNA) where: Base-Base interactions energy: -599.412 where: short stacking energy: -246.926 Base-Backbone interact. energy: 6.838 local terms energy: -258.956132 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -983.172024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.172024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.172024 (E_RNA) where: Base-Base interactions energy: -554.053 where: short stacking energy: -238.981 Base-Backbone interact. energy: 0.476 local terms energy: -249.595255 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -982.928357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.928357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.728357 (E_RNA) where: Base-Base interactions energy: -522.547 where: short stacking energy: -218.398 Base-Backbone interact. energy: -1.385 local terms energy: -280.796616 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1409.539546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.539546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.539546 (E_RNA) where: Base-Base interactions energy: -844.889 where: short stacking energy: -371.454 Base-Backbone interact. energy: -0.355 local terms energy: -384.294947 where: bonds (distance) C4'-P energy: -70.755 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -114.998 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1382.281834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.281834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.281834 (E_RNA) where: Base-Base interactions energy: -830.016 where: short stacking energy: -355.251 Base-Backbone interact. energy: -0.263 local terms energy: -372.003307 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -78.452 flat angles P-C4'-P energy: -57.576 tors. eta vs tors. theta energy: -104.633 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1358.999943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.999943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.799943 (E_RNA) where: Base-Base interactions energy: -813.310 where: short stacking energy: -354.085 Base-Backbone interact. energy: -0.858 local terms energy: -366.631741 where: bonds (distance) C4'-P energy: -65.660 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -52.388 tors. eta vs tors. theta energy: -106.621 Dist. restrs. and SS energy: -178.200 (S_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: 193 Temperature: 1.050000 Total energy: -1245.795085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.795085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.595085 (E_RNA) where: Base-Base interactions energy: -727.513 where: short stacking energy: -319.866 Base-Backbone interact. energy: -2.747 local terms energy: -337.335333 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -70.023 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -98.096 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1165.363624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.363624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.363624 (E_RNA) where: Base-Base interactions energy: -671.493 where: short stacking energy: -286.982 Base-Backbone interact. energy: 3.736 local terms energy: -317.606896 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -70.444 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -80.157 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1082.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.597138 (E_RNA) where: Base-Base interactions energy: -678.114 where: short stacking energy: -279.560 Base-Backbone interact. energy: 3.112 local terms energy: -285.594693 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -46.537 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: -122.400 (S_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: -1021.658808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.658808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.458808 (E_RNA) where: Base-Base interactions energy: -563.635 where: short stacking energy: -242.570 Base-Backbone interact. energy: -0.253 local terms energy: -279.571748 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1008.575154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.575154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.375154 (E_RNA) where: Base-Base interactions energy: -552.449 where: short stacking energy: -230.421 Base-Backbone interact. energy: -1.918 local terms energy: -276.008691 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -982.293809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.293809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.293809 (E_RNA) where: Base-Base interactions energy: -530.364 where: short stacking energy: -235.524 Base-Backbone interact. energy: -1.793 local terms energy: -270.135973 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -948.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.936674 (E_RNA) where: Base-Base interactions energy: -530.399 where: short stacking energy: -226.312 Base-Backbone interact. energy: -0.771 local terms energy: -244.766697 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: -172.800 (S_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: 194 Temperature: 0.900000 Total energy: -1416.167830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.167830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.167830 (E_RNA) where: Base-Base interactions energy: -862.663 where: short stacking energy: -369.934 Base-Backbone interact. energy: -0.302 local terms energy: -373.202328 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -63.670 flat angles C4'-P-C4' energy: -80.585 flat angles P-C4'-P energy: -56.350 tors. eta vs tors. theta energy: -111.462 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1366.666942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.666942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.466942 (E_RNA) where: Base-Base interactions energy: -823.907 where: short stacking energy: -357.636 Base-Backbone interact. energy: -0.097 local terms energy: -364.463510 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -72.404 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -101.606 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1316.490635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.490635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.290635 (E_RNA) where: Base-Base interactions energy: -783.575 where: short stacking energy: -356.129 Base-Backbone interact. energy: -0.628 local terms energy: -354.086849 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -68.514 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -105.239 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1328.455239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.455239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.455239 (E_RNA) where: Base-Base interactions energy: -795.226 where: short stacking energy: -339.754 Base-Backbone interact. energy: -0.377 local terms energy: -352.852278 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -55.481 tors. eta vs tors. theta energy: -102.385 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1142.347940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.347940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.147940 (E_RNA) where: Base-Base interactions energy: -657.023 where: short stacking energy: -272.061 Base-Backbone interact. energy: 0.721 local terms energy: -307.845155 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -70.396 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -76.447 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1089.433103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.433103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.033103 (E_RNA) where: Base-Base interactions energy: -676.326 where: short stacking energy: -275.536 Base-Backbone interact. energy: -1.532 local terms energy: -289.174778 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -68.719 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1017.180229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.180229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.580229 (E_RNA) where: Base-Base interactions energy: -551.682 where: short stacking energy: -244.119 Base-Backbone interact. energy: -1.912 local terms energy: -288.986620 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1016.322402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.322402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.922402 (E_RNA) where: Base-Base interactions energy: -553.163 where: short stacking energy: -240.759 Base-Backbone interact. energy: -1.348 local terms energy: -285.412039 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1001.121447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.121447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.721447 (E_RNA) where: Base-Base interactions energy: -554.339 where: short stacking energy: -238.553 Base-Backbone interact. energy: -1.146 local terms energy: -269.236666 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -946.273141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.273141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.873141 (E_RNA) where: Base-Base interactions energy: -512.538 where: short stacking energy: -203.112 Base-Backbone interact. energy: 1.076 local terms energy: -258.410428 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -176.400 (S_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: 195 Temperature: 0.900000 Total energy: -1402.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.454856 (E_RNA) where: Base-Base interactions energy: -835.620 where: short stacking energy: -377.649 Base-Backbone interact. energy: -1.781 local terms energy: -387.054401 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -78.065 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -118.820 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1377.242249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.242249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.242249 (E_RNA) where: Base-Base interactions energy: -820.257 where: short stacking energy: -368.778 Base-Backbone interact. energy: -0.068 local terms energy: -376.917863 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -76.719 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -113.421 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1280.627098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.627098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.427098 (E_RNA) where: Base-Base interactions energy: -759.106 where: short stacking energy: -322.927 Base-Backbone interact. energy: -1.326 local terms energy: -341.995620 where: bonds (distance) C4'-P energy: -74.776 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -90.730 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1305.377764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.377764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.977764 (E_RNA) where: Base-Base interactions energy: -794.425 where: short stacking energy: -343.846 Base-Backbone interact. energy: 0.974 local terms energy: -335.527023 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -65.506 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -104.761 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1130.724981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.724981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.524981 (E_RNA) where: Base-Base interactions energy: -644.518 where: short stacking energy: -285.718 Base-Backbone interact. energy: 0.780 local terms energy: -308.786423 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -70.234 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -75.881 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1064.381810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.381810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.581810 (E_RNA) where: Base-Base interactions energy: -641.983 where: short stacking energy: -282.410 Base-Backbone interact. energy: -0.569 local terms energy: -294.030366 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -69.941 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1022.894777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.894777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.894777 (E_RNA) where: Base-Base interactions energy: -572.391 where: short stacking energy: -247.010 Base-Backbone interact. energy: 1.342 local terms energy: -271.845693 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: -180.000 (S_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: 195 Temperature: 1.250000 Total energy: -1012.340246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.340246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.740246 (E_RNA) where: Base-Base interactions energy: -550.485 where: short stacking energy: -232.619 Base-Backbone interact. energy: 2.805 local terms energy: -290.060605 where: bonds (distance) C4'-P energy: -63.447 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: -174.600 (S_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: 195 Temperature: 1.300000 Total energy: -971.264919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.264919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.664919 (E_RNA) where: Base-Base interactions energy: -523.297 where: short stacking energy: -236.647 Base-Backbone interact. energy: -0.530 local terms energy: -272.837563 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -961.969750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.969750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.969750 (E_RNA) where: Base-Base interactions energy: -525.180 where: short stacking energy: -224.999 Base-Backbone interact. energy: -1.194 local terms energy: -255.596692 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: -180.000 (S_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: 196 Temperature: 0.900000 Total energy: -1409.083997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.083997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.883997 (E_RNA) where: Base-Base interactions energy: -839.134 where: short stacking energy: -374.056 Base-Backbone interact. energy: -0.242 local terms energy: -391.507941 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -60.122 tors. eta vs tors. theta energy: -118.314 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1355.012248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.012248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.012248 (E_RNA) where: Base-Base interactions energy: -808.756 where: short stacking energy: -356.249 Base-Backbone interact. energy: -0.141 local terms energy: -366.115446 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -108.904 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1263.363933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.363933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.563933 (E_RNA) where: Base-Base interactions energy: -741.723 where: short stacking energy: -325.619 Base-Backbone interact. energy: -0.829 local terms energy: -348.011858 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -100.949 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1310.960772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.960772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.960772 (E_RNA) where: Base-Base interactions energy: -797.605 where: short stacking energy: -353.138 Base-Backbone interact. energy: -1.655 local terms energy: -331.700180 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -68.935 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -101.985 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1118.299707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.299707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.099707 (E_RNA) where: Base-Base interactions energy: -628.066 where: short stacking energy: -288.030 Base-Backbone interact. energy: -0.487 local terms energy: -311.547398 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -71.554 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1099.212892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.212892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.612892 (E_RNA) where: Base-Base interactions energy: -672.617 where: short stacking energy: -272.025 Base-Backbone interact. energy: -2.383 local terms energy: -303.612845 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -68.346 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1045.841557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.841557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.441557 (E_RNA) where: Base-Base interactions energy: -573.156 where: short stacking energy: -251.988 Base-Backbone interact. energy: -1.227 local terms energy: -295.059126 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -67.363 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1005.956857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.956857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.956857 (E_RNA) where: Base-Base interactions energy: -533.469 where: short stacking energy: -225.906 Base-Backbone interact. energy: -1.414 local terms energy: -300.074170 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: -171.000 (S_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: 196 Temperature: 1.300000 Total energy: -981.163064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.163064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.363064 (E_RNA) where: Base-Base interactions energy: -522.727 where: short stacking energy: -219.866 Base-Backbone interact. energy: 0.127 local terms energy: -285.763113 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -67.599 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -969.005213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.005213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.205213 (E_RNA) where: Base-Base interactions energy: -532.160 where: short stacking energy: -233.343 Base-Backbone interact. energy: -1.177 local terms energy: -262.868346 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: -172.800 (S_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: 197 Temperature: 0.900000 Total energy: -1413.816584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.816584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.816584 (E_RNA) where: Base-Base interactions energy: -853.065 where: short stacking energy: -376.474 Base-Backbone interact. energy: 0.989 local terms energy: -381.740489 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -72.302 flat angles P-C4'-P energy: -62.228 tors. eta vs tors. theta energy: -116.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1357.159393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.159393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.959393 (E_RNA) where: Base-Base interactions energy: -804.308 where: short stacking energy: -355.485 Base-Backbone interact. energy: -0.126 local terms energy: -374.525294 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -111.828 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1308.348938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.348938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.748938 (E_RNA) where: Base-Base interactions energy: -774.375 where: short stacking energy: -336.176 Base-Backbone interact. energy: 0.269 local terms energy: -359.643263 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -68.350 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -104.676 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1345.686650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.686650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.486650 (E_RNA) where: Base-Base interactions energy: -808.220 where: short stacking energy: -352.630 Base-Backbone interact. energy: -2.110 local terms energy: -357.156529 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -77.718 flat angles P-C4'-P energy: -52.058 tors. eta vs tors. theta energy: -109.699 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1131.259509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.259509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.059509 (E_RNA) where: Base-Base interactions energy: -648.263 where: short stacking energy: -280.958 Base-Backbone interact. energy: 2.253 local terms energy: -307.049828 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -74.063 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1115.961616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.961616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.161616 (E_RNA) where: Base-Base interactions energy: -672.859 where: short stacking energy: -287.577 Base-Backbone interact. energy: -0.685 local terms energy: -323.617599 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -50.406 tors. eta vs tors. theta energy: -79.997 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1023.233514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.233514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.233514 (E_RNA) where: Base-Base interactions energy: -559.624 where: short stacking energy: -254.648 Base-Backbone interact. energy: -0.525 local terms energy: -283.085130 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -65.870 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -997.043060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.043060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.643060 (E_RNA) where: Base-Base interactions energy: -541.013 where: short stacking energy: -231.263 Base-Backbone interact. energy: 1.748 local terms energy: -281.378899 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -959.054673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.054673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.654673 (E_RNA) where: Base-Base interactions energy: -538.082 where: short stacking energy: -222.016 Base-Backbone interact. energy: 0.183 local terms energy: -244.755923 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -978.052833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.052833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.452833 (E_RNA) where: Base-Base interactions energy: -528.220 where: short stacking energy: -219.887 Base-Backbone interact. energy: 0.463 local terms energy: -275.696252 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -67.973 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1388.098498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.098498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.898498 (E_RNA) where: Base-Base interactions energy: -826.877 where: short stacking energy: -370.137 Base-Backbone interact. energy: -0.459 local terms energy: -382.562257 where: bonds (distance) C4'-P energy: -71.335 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -80.119 flat angles P-C4'-P energy: -55.912 tors. eta vs tors. theta energy: -113.101 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1381.129522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.129522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.729522 (E_RNA) where: Base-Base interactions energy: -832.144 where: short stacking energy: -356.675 Base-Backbone interact. energy: -0.981 local terms energy: -371.604048 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -77.670 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -116.960 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1346.786882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.786882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.786882 (E_RNA) where: Base-Base interactions energy: -815.283 where: short stacking energy: -354.431 Base-Backbone interact. energy: -0.680 local terms energy: -350.823933 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -61.335 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -111.233 Dist. restrs. and SS energy: -180.000 (S_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: 198 Temperature: 1.050000 Total energy: -1258.979830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.979830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.779830 (E_RNA) where: Base-Base interactions energy: -728.570 where: short stacking energy: -316.633 Base-Backbone interact. energy: -1.646 local terms energy: -350.563663 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -55.792 tors. eta vs tors. theta energy: -94.979 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1149.412518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.412518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.212518 (E_RNA) where: Base-Base interactions energy: -662.568 where: short stacking energy: -287.679 Base-Backbone interact. energy: 1.446 local terms energy: -310.091077 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1117.607538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.607538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.607538 (E_RNA) where: Base-Base interactions energy: -714.440 where: short stacking energy: -299.287 Base-Backbone interact. energy: -0.451 local terms energy: -276.717219 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1011.284994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.284994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.084994 (E_RNA) where: Base-Base interactions energy: -550.164 where: short stacking energy: -230.577 Base-Backbone interact. energy: -0.345 local terms energy: -282.575436 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -69.776 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -992.566647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.566647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.966647 (E_RNA) where: Base-Base interactions energy: -549.763 where: short stacking energy: -248.700 Base-Backbone interact. energy: -0.915 local terms energy: -267.288872 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -988.972475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.972475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.172475 (E_RNA) where: Base-Base interactions energy: -530.067 where: short stacking energy: -232.934 Base-Backbone interact. energy: -0.973 local terms energy: -285.132914 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -965.355072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.355072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.355072 (E_RNA) where: Base-Base interactions energy: -527.550 where: short stacking energy: -231.269 Base-Backbone interact. energy: 0.192 local terms energy: -266.996674 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -67.068 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1392.184215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.184215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.184215 (E_RNA) where: Base-Base interactions energy: -835.841 where: short stacking energy: -361.354 Base-Backbone interact. energy: -0.685 local terms energy: -375.658534 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -80.259 flat angles P-C4'-P energy: -55.551 tors. eta vs tors. theta energy: -112.353 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1376.839441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.839441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.639441 (E_RNA) where: Base-Base interactions energy: -821.392 where: short stacking energy: -375.948 Base-Backbone interact. energy: -1.049 local terms energy: -376.198956 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -81.919 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -116.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1355.099702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.099702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.899702 (E_RNA) where: Base-Base interactions energy: -818.988 where: short stacking energy: -345.360 Base-Backbone interact. energy: -0.190 local terms energy: -357.721792 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -67.604 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -107.944 Dist. restrs. and SS energy: -178.200 (S_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: 199 Temperature: 1.050000 Total energy: -1262.472183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.472183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.272183 (E_RNA) where: Base-Base interactions energy: -742.234 where: short stacking energy: -337.333 Base-Backbone interact. energy: -0.536 local terms energy: -341.502040 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -78.375 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -99.909 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1161.140161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.140161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.340161 (E_RNA) where: Base-Base interactions energy: -677.894 where: short stacking energy: -293.654 Base-Backbone interact. energy: -0.431 local terms energy: -310.015443 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1089.027545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.027545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.627545 (E_RNA) where: Base-Base interactions energy: -665.267 where: short stacking energy: -281.378 Base-Backbone interact. energy: -1.282 local terms energy: -300.077963 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1058.377581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.377581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.777581 (E_RNA) where: Base-Base interactions energy: -584.644 where: short stacking energy: -257.755 Base-Backbone interact. energy: -0.805 local terms energy: -298.329197 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -981.767487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.767487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.167487 (E_RNA) where: Base-Base interactions energy: -517.639 where: short stacking energy: -210.715 Base-Backbone interact. energy: 1.853 local terms energy: -291.381288 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1006.508035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.508035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.108035 (E_RNA) where: Base-Base interactions energy: -540.561 where: short stacking energy: -229.430 Base-Backbone interact. energy: -1.459 local terms energy: -288.088203 where: bonds (distance) C4'-P energy: -66.338 bonds (distance) P-C4' energy: -68.257 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -947.264523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.264523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.264523 (E_RNA) where: Base-Base interactions energy: -513.322 where: short stacking energy: -219.414 Base-Backbone interact. energy: -0.266 local terms energy: -262.676969 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: -171.000 (S_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: 200 Temperature: 0.900000 Total energy: -1393.957149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.957149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.957149 (E_RNA) where: Base-Base interactions energy: -829.623 where: short stacking energy: -376.222 Base-Backbone interact. energy: -1.378 local terms energy: -382.956308 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -62.841 tors. eta vs tors. theta energy: -117.185 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1351.536153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.536153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.536153 (E_RNA) where: Base-Base interactions energy: -807.875 where: short stacking energy: -342.504 Base-Backbone interact. energy: -0.765 local terms energy: -362.896153 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -108.826 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1342.368012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.368012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.368012 (E_RNA) where: Base-Base interactions energy: -787.136 where: short stacking energy: -338.460 Base-Backbone interact. energy: -0.277 local terms energy: -374.954317 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -80.172 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -109.895 Dist. restrs. and SS energy: -180.000 (S_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: 200 Temperature: 1.050000 Total energy: -1251.064143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.064143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.864143 (E_RNA) where: Base-Base interactions energy: -733.611 where: short stacking energy: -328.694 Base-Backbone interact. energy: -0.079 local terms energy: -339.174018 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -104.796 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1167.625176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.625176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.425176 (E_RNA) where: Base-Base interactions energy: -673.061 where: short stacking energy: -303.260 Base-Backbone interact. energy: -0.858 local terms energy: -315.506752 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -88.177 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1080.036673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.036673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.036673 (E_RNA) where: Base-Base interactions energy: -664.913 where: short stacking energy: -273.928 Base-Backbone interact. energy: 4.281 local terms energy: -293.404645 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -66.654 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1024.672783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.672783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.072783 (E_RNA) where: Base-Base interactions energy: -579.023 where: short stacking energy: -238.685 Base-Backbone interact. energy: -0.988 local terms energy: -270.062277 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1007.347745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.347745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.347745 (E_RNA) where: Base-Base interactions energy: -567.566 where: short stacking energy: -233.939 Base-Backbone interact. energy: -0.623 local terms energy: -268.158331 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -974.883066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.883066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.883066 (E_RNA) where: Base-Base interactions energy: -542.696 where: short stacking energy: -239.791 Base-Backbone interact. energy: -0.170 local terms energy: -252.017285 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -963.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.651558 (E_RNA) where: Base-Base interactions energy: -542.982 where: short stacking energy: -233.718 Base-Backbone interact. energy: -1.223 local terms energy: -246.446639 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: -172.800 (S_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: 201 Temperature: 0.900000 Total energy: -1408.976544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.976544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.976544 (E_RNA) where: Base-Base interactions energy: -847.726 where: short stacking energy: -375.891 Base-Backbone interact. energy: 0.324 local terms energy: -381.574639 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -67.239 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -113.777 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1364.833296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.833296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.433296 (E_RNA) where: Base-Base interactions energy: -819.368 where: short stacking energy: -366.123 Base-Backbone interact. energy: -0.678 local terms energy: -368.387267 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -78.865 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -114.907 Dist. restrs. and SS energy: -176.400 (S_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: 201 Temperature: 1.000000 Total energy: -1352.395262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.395262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.395262 (E_RNA) where: Base-Base interactions energy: -806.561 where: short stacking energy: -353.289 Base-Backbone interact. energy: -1.054 local terms energy: -364.780264 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -53.921 tors. eta vs tors. theta energy: -114.042 Dist. restrs. and SS energy: -180.000 (S_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: 201 Temperature: 1.050000 Total energy: -1240.043942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.043942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.843942 (E_RNA) where: Base-Base interactions energy: -711.264 where: short stacking energy: -302.325 Base-Backbone interact. energy: -0.251 local terms energy: -350.328621 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -71.011 flat angles C4'-P-C4' energy: -70.533 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -97.305 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1152.168892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.968892 (E_RNA) where: Base-Base interactions energy: -664.373 where: short stacking energy: -298.485 Base-Backbone interact. energy: 0.012 local terms energy: -309.607813 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -73.553 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -80.668 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1095.546298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.546298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.746298 (E_RNA) where: Base-Base interactions energy: -662.169 where: short stacking energy: -279.793 Base-Backbone interact. energy: -2.354 local terms energy: -312.223107 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1052.144918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.144918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.944918 (E_RNA) where: Base-Base interactions energy: -586.911 where: short stacking energy: -265.239 Base-Backbone interact. energy: -1.177 local terms energy: -285.857616 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1031.384128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.384128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.784128 (E_RNA) where: Base-Base interactions energy: -569.653 where: short stacking energy: -258.882 Base-Backbone interact. energy: 0.391 local terms energy: -296.522375 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -984.167953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.167953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.967953 (E_RNA) where: Base-Base interactions energy: -527.844 where: short stacking energy: -225.428 Base-Backbone interact. energy: -0.160 local terms energy: -277.964139 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -952.523325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.523325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.723325 (E_RNA) where: Base-Base interactions energy: -508.278 where: short stacking energy: -199.614 Base-Backbone interact. energy: -0.908 local terms energy: -270.537101 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -68.116 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1385.031191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.031191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.831191 (E_RNA) where: Base-Base interactions energy: -828.080 where: short stacking energy: -360.986 Base-Backbone interact. energy: -0.670 local terms energy: -378.081386 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -76.729 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -113.242 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1370.284935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.284935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.084935 (E_RNA) where: Base-Base interactions energy: -819.920 where: short stacking energy: -350.248 Base-Backbone interact. energy: -1.171 local terms energy: -370.994653 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -73.794 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -110.899 Dist. restrs. and SS energy: -178.200 (S_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: 202 Temperature: 1.000000 Total energy: -1338.372704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.372704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.172704 (E_RNA) where: Base-Base interactions energy: -803.257 where: short stacking energy: -354.271 Base-Backbone interact. energy: -0.638 local terms energy: -356.278022 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -103.593 Dist. restrs. and SS energy: -178.200 (S_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: 202 Temperature: 1.050000 Total energy: -1244.888850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.888850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.888850 (E_RNA) where: Base-Base interactions energy: -736.311 where: short stacking energy: -307.418 Base-Backbone interact. energy: -0.933 local terms energy: -327.644702 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -96.891 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1126.116774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.116774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.516774 (E_RNA) where: Base-Base interactions energy: -647.993 where: short stacking energy: -281.487 Base-Backbone interact. energy: -0.434 local terms energy: -303.089864 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1066.158816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.158816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.558816 (E_RNA) where: Base-Base interactions energy: -645.969 where: short stacking energy: -267.060 Base-Backbone interact. energy: -0.416 local terms energy: -299.173997 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -68.149 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1033.075418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.075418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.875418 (E_RNA) where: Base-Base interactions energy: -582.586 where: short stacking energy: -263.718 Base-Backbone interact. energy: 0.449 local terms energy: -272.738424 where: bonds (distance) C4'-P energy: -62.515 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1006.993293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.993293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.193293 (E_RNA) where: Base-Base interactions energy: -552.158 where: short stacking energy: -236.380 Base-Backbone interact. energy: -1.003 local terms energy: -281.031970 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -974.895831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.895831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.295831 (E_RNA) where: Base-Base interactions energy: -549.145 where: short stacking energy: -239.099 Base-Backbone interact. energy: -2.762 local terms energy: -248.389358 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -957.171159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.171159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.771159 (E_RNA) where: Base-Base interactions energy: -536.311 where: short stacking energy: -231.360 Base-Backbone interact. energy: 1.526 local terms energy: -245.986730 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1395.056147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.056147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.256147 (E_RNA) where: Base-Base interactions energy: -835.751 where: short stacking energy: -370.596 Base-Backbone interact. energy: -0.924 local terms energy: -385.581737 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -76.744 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -114.435 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1399.069825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.069825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.069825 (E_RNA) where: Base-Base interactions energy: -847.981 where: short stacking energy: -360.237 Base-Backbone interact. energy: -0.146 local terms energy: -370.942496 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -74.795 flat angles P-C4'-P energy: -61.269 tors. eta vs tors. theta energy: -114.511 Dist. restrs. and SS energy: -180.000 (S_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: 203 Temperature: 1.000000 Total energy: -1350.726749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.726749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.526749 (E_RNA) where: Base-Base interactions energy: -791.237 where: short stacking energy: -343.714 Base-Backbone interact. energy: -0.787 local terms energy: -380.503383 where: bonds (distance) C4'-P energy: -72.490 bonds (distance) P-C4' energy: -72.051 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -112.382 Dist. restrs. and SS energy: -178.200 (S_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: 203 Temperature: 1.050000 Total energy: -1239.495271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.495271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.095271 (E_RNA) where: Base-Base interactions energy: -722.887 where: short stacking energy: -323.123 Base-Backbone interact. energy: -0.466 local terms energy: -339.742117 where: bonds (distance) C4'-P energy: -62.867 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -75.596 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -93.283 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1124.023117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.023117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.023117 (E_RNA) where: Base-Base interactions energy: -636.743 where: short stacking energy: -269.730 Base-Backbone interact. energy: 1.705 local terms energy: -308.984972 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1112.572046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.572046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.972046 (E_RNA) where: Base-Base interactions energy: -677.825 where: short stacking energy: -293.094 Base-Backbone interact. energy: 0.610 local terms energy: -314.756436 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -75.698 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1052.444069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.444069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.844069 (E_RNA) where: Base-Base interactions energy: -589.582 where: short stacking energy: -253.702 Base-Backbone interact. energy: -1.850 local terms energy: -286.412557 where: bonds (distance) C4'-P energy: -68.023 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1019.453298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.453298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.453298 (E_RNA) where: Base-Base interactions energy: -558.753 where: short stacking energy: -223.248 Base-Backbone interact. energy: -2.504 local terms energy: -287.197035 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -967.747303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.747303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.147303 (E_RNA) where: Base-Base interactions energy: -551.740 where: short stacking energy: -245.271 Base-Backbone interact. energy: -1.538 local terms energy: -239.869829 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -966.185560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.185560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.785560 (E_RNA) where: Base-Base interactions energy: -524.753 where: short stacking energy: -214.644 Base-Backbone interact. energy: -1.336 local terms energy: -263.696772 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: -176.400 (S_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: 204 Temperature: 0.900000 Total energy: -1410.060538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.060538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.860538 (E_RNA) where: Base-Base interactions energy: -839.464 where: short stacking energy: -366.287 Base-Backbone interact. energy: -1.751 local terms energy: -390.645306 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -81.259 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -118.634 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1371.880922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.880922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.880922 (E_RNA) where: Base-Base interactions energy: -815.614 where: short stacking energy: -364.840 Base-Backbone interact. energy: -0.918 local terms energy: -375.348688 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -52.654 tors. eta vs tors. theta energy: -113.526 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1348.110684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.110684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.910684 (E_RNA) where: Base-Base interactions energy: -817.525 where: short stacking energy: -355.096 Base-Backbone interact. energy: -0.214 local terms energy: -352.171893 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -102.036 Dist. restrs. and SS energy: -178.200 (S_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: 204 Temperature: 1.050000 Total energy: -1255.326017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.326017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.526017 (E_RNA) where: Base-Base interactions energy: -741.112 where: short stacking energy: -327.265 Base-Backbone interact. energy: -0.883 local terms energy: -340.531523 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -62.705 flat angles C4'-P-C4' energy: -71.031 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -99.819 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1149.283350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.283350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.283350 (E_RNA) where: Base-Base interactions energy: -654.447 where: short stacking energy: -294.066 Base-Backbone interact. energy: -1.752 local terms energy: -313.084762 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -84.779 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1106.111806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.111806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.511806 (E_RNA) where: Base-Base interactions energy: -675.910 where: short stacking energy: -275.551 Base-Backbone interact. energy: -1.757 local terms energy: -307.844689 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -75.176 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: -120.600 (S_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: 204 Temperature: 1.200000 Total energy: -1063.548609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.548609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.548609 (E_RNA) where: Base-Base interactions energy: -606.235 where: short stacking energy: -263.229 Base-Backbone interact. energy: -0.579 local terms energy: -276.734851 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1015.100941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.100941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.500941 (E_RNA) where: Base-Base interactions energy: -576.233 where: short stacking energy: -250.123 Base-Backbone interact. energy: 0.007 local terms energy: -264.274776 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -977.816137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.816137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.416137 (E_RNA) where: Base-Base interactions energy: -544.031 where: short stacking energy: -221.496 Base-Backbone interact. energy: 1.488 local terms energy: -258.873500 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -946.780243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.780243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.980243 (E_RNA) where: Base-Base interactions energy: -530.931 where: short stacking energy: -226.527 Base-Backbone interact. energy: -0.748 local terms energy: -242.301371 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: -172.800 (S_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: 205 Temperature: 0.900000 Total energy: -1412.568879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.568879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.368879 (E_RNA) where: Base-Base interactions energy: -860.027 where: short stacking energy: -377.000 Base-Backbone interact. energy: -0.783 local terms energy: -373.558892 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -69.068 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -59.960 tors. eta vs tors. theta energy: -114.099 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1370.960186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.960186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.760186 (E_RNA) where: Base-Base interactions energy: -823.290 where: short stacking energy: -361.638 Base-Backbone interact. energy: 3.322 local terms energy: -372.791794 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -78.364 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -115.275 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1360.767297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.767297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.167297 (E_RNA) where: Base-Base interactions energy: -807.904 where: short stacking energy: -354.223 Base-Backbone interact. energy: -0.076 local terms energy: -378.186969 where: bonds (distance) C4'-P energy: -74.472 bonds (distance) P-C4' energy: -73.002 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -112.180 Dist. restrs. and SS energy: -174.600 (S_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: 205 Temperature: 1.050000 Total energy: -1260.723516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.723516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.123516 (E_RNA) where: Base-Base interactions energy: -725.838 where: short stacking energy: -310.017 Base-Backbone interact. energy: -0.230 local terms energy: -360.055602 where: bonds (distance) C4'-P energy: -66.585 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -80.193 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -90.830 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1141.302477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.302477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.702477 (E_RNA) where: Base-Base interactions energy: -673.940 where: short stacking energy: -310.387 Base-Backbone interact. energy: 0.504 local terms energy: -293.266841 where: bonds (distance) C4'-P energy: -54.742 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: -174.600 (S_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: 205 Temperature: 1.150000 Total energy: -1096.444573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.444573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.444573 (E_RNA) where: Base-Base interactions energy: -601.049 where: short stacking energy: -268.766 Base-Backbone interact. energy: -0.126 local terms energy: -315.270356 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1063.348064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.348064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.548064 (E_RNA) where: Base-Base interactions energy: -672.180 where: short stacking energy: -275.862 Base-Backbone interact. energy: 3.063 local terms energy: -275.431080 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -998.993130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.993130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.393130 (E_RNA) where: Base-Base interactions energy: -562.007 where: short stacking energy: -244.100 Base-Backbone interact. energy: 0.308 local terms energy: -262.693385 where: bonds (distance) C4'-P energy: -67.815 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1002.368344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.368344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.168344 (E_RNA) where: Base-Base interactions energy: -569.855 where: short stacking energy: -252.850 Base-Backbone interact. energy: -1.746 local terms energy: -252.568051 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -941.921477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.921477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.721477 (E_RNA) where: Base-Base interactions energy: -523.016 where: short stacking energy: -227.311 Base-Backbone interact. energy: -0.807 local terms energy: -248.898821 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1414.483256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.483256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.083256 (E_RNA) where: Base-Base interactions energy: -853.497 where: short stacking energy: -366.393 Base-Backbone interact. energy: -0.976 local terms energy: -383.609899 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -78.382 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -111.080 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1366.236577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.236577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.636577 (E_RNA) where: Base-Base interactions energy: -817.578 where: short stacking energy: -355.618 Base-Backbone interact. energy: -0.513 local terms energy: -373.544897 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -67.983 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -110.214 Dist. restrs. and SS energy: -174.600 (S_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: 206 Temperature: 1.000000 Total energy: -1355.320686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.320686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.320686 (E_RNA) where: Base-Base interactions energy: -803.093 where: short stacking energy: -357.503 Base-Backbone interact. energy: -0.733 local terms energy: -371.494558 where: bonds (distance) C4'-P energy: -66.657 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -110.048 Dist. restrs. and SS energy: -180.000 (S_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: 206 Temperature: 1.050000 Total energy: -1243.307184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.307184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.507184 (E_RNA) where: Base-Base interactions energy: -726.849 where: short stacking energy: -306.863 Base-Backbone interact. energy: -0.118 local terms energy: -343.540026 where: bonds (distance) C4'-P energy: -69.389 bonds (distance) P-C4' energy: -67.195 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -94.322 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1132.210817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.210817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.610817 (E_RNA) where: Base-Base interactions energy: -652.112 where: short stacking energy: -296.900 Base-Backbone interact. energy: -0.322 local terms energy: -305.176688 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: -174.600 (S_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: 206 Temperature: 1.150000 Total energy: -1061.672598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.672598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.672598 (E_RNA) where: Base-Base interactions energy: -592.412 where: short stacking energy: -256.838 Base-Backbone interact. energy: -1.232 local terms energy: -288.028752 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1052.011109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.011109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.611109 (E_RNA) where: Base-Base interactions energy: -634.615 where: short stacking energy: -259.636 Base-Backbone interact. energy: 1.346 local terms energy: -296.342129 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -65.737 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -73.613 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -999.469493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.469493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.269493 (E_RNA) where: Base-Base interactions energy: -562.757 where: short stacking energy: -248.719 Base-Backbone interact. energy: -2.106 local terms energy: -256.406691 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1017.892155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.892155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.692155 (E_RNA) where: Base-Base interactions energy: -560.288 where: short stacking energy: -227.118 Base-Backbone interact. energy: 0.946 local terms energy: -280.349961 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -64.896 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -963.933244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.933244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.933244 (E_RNA) where: Base-Base interactions energy: -538.357 where: short stacking energy: -219.997 Base-Backbone interact. energy: -0.108 local terms energy: -245.468782 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: -180.000 (S_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: 207 Temperature: 0.900000 Total energy: -1389.794432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.794432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.794432 (E_RNA) where: Base-Base interactions energy: -837.127 where: short stacking energy: -362.887 Base-Backbone interact. energy: -1.586 local terms energy: -371.080976 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -109.317 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1385.239786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.239786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.039786 (E_RNA) where: Base-Base interactions energy: -839.930 where: short stacking energy: -362.784 Base-Backbone interact. energy: 1.183 local terms energy: -368.292529 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -117.736 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1337.153944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.153944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.553944 (E_RNA) where: Base-Base interactions energy: -795.884 where: short stacking energy: -341.218 Base-Backbone interact. energy: -0.779 local terms energy: -365.891265 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -73.742 flat angles C4'-P-C4' energy: -77.942 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -111.344 Dist. restrs. and SS energy: -174.600 (S_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: 207 Temperature: 1.050000 Total energy: -1223.794605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.794605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.594605 (E_RNA) where: Base-Base interactions energy: -711.619 where: short stacking energy: -307.220 Base-Backbone interact. energy: -0.287 local terms energy: -333.688345 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1134.754969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.754969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.354969 (E_RNA) where: Base-Base interactions energy: -651.798 where: short stacking energy: -281.331 Base-Backbone interact. energy: -0.107 local terms energy: -306.449599 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1080.595115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.595115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.995115 (E_RNA) where: Base-Base interactions energy: -659.474 where: short stacking energy: -275.466 Base-Backbone interact. energy: 1.939 local terms energy: -302.460110 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1042.465423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.465423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.465423 (E_RNA) where: Base-Base interactions energy: -569.479 where: short stacking energy: -243.799 Base-Backbone interact. energy: -2.616 local terms energy: -290.369799 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -67.135 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1090.736083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.736083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.336083 (E_RNA) where: Base-Base interactions energy: -618.481 where: short stacking energy: -258.161 Base-Backbone interact. energy: -0.105 local terms energy: -295.750027 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -73.678 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1003.010389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.010389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.610389 (E_RNA) where: Base-Base interactions energy: -557.970 where: short stacking energy: -233.013 Base-Backbone interact. energy: -1.320 local terms energy: -267.320458 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -951.209350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.209350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.609350 (E_RNA) where: Base-Base interactions energy: -522.297 where: short stacking energy: -227.229 Base-Backbone interact. energy: 1.076 local terms energy: -255.388260 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1406.023287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.023287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.823287 (E_RNA) where: Base-Base interactions energy: -849.329 where: short stacking energy: -369.353 Base-Backbone interact. energy: -0.069 local terms energy: -378.425077 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -54.367 tors. eta vs tors. theta energy: -112.720 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1386.381763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.381763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.181763 (E_RNA) where: Base-Base interactions energy: -836.731 where: short stacking energy: -361.830 Base-Backbone interact. energy: -0.545 local terms energy: -370.906152 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -64.304 flat angles C4'-P-C4' energy: -77.095 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -111.010 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1322.461204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.461204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.261204 (E_RNA) where: Base-Base interactions energy: -784.510 where: short stacking energy: -344.023 Base-Backbone interact. energy: -1.243 local terms energy: -358.508076 where: bonds (distance) C4'-P energy: -63.750 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -109.869 Dist. restrs. and SS energy: -178.200 (S_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: 208 Temperature: 1.050000 Total energy: -1242.152004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.152004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.352004 (E_RNA) where: Base-Base interactions energy: -713.839 where: short stacking energy: -327.490 Base-Backbone interact. energy: 1.686 local terms energy: -357.198712 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -71.761 flat angles C4'-P-C4' energy: -74.345 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -93.299 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1143.413688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.413688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.213688 (E_RNA) where: Base-Base interactions energy: -659.948 where: short stacking energy: -293.774 Base-Backbone interact. energy: 0.672 local terms energy: -314.937947 where: bonds (distance) C4'-P energy: -67.968 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1076.851081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.851081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.651081 (E_RNA) where: Base-Base interactions energy: -644.491 where: short stacking energy: -268.127 Base-Backbone interact. energy: -1.304 local terms energy: -315.856096 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -73.039 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1135.890857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.890857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.890857 (E_RNA) where: Base-Base interactions energy: -630.909 where: short stacking energy: -271.257 Base-Backbone interact. energy: -1.837 local terms energy: -323.144332 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -80.243 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1018.344492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.344492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.944492 (E_RNA) where: Base-Base interactions energy: -581.979 where: short stacking energy: -256.248 Base-Backbone interact. energy: 1.716 local terms energy: -261.681143 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -982.099038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.099038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.899038 (E_RNA) where: Base-Base interactions energy: -530.891 where: short stacking energy: -230.433 Base-Backbone interact. energy: -0.286 local terms energy: -272.722178 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: -178.200 (S_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: 208 Temperature: 1.350000 Total energy: -991.092892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.092892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.892892 (E_RNA) where: Base-Base interactions energy: -544.480 where: short stacking energy: -227.848 Base-Backbone interact. energy: 1.653 local terms energy: -270.065930 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1396.287121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.287121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.287121 (E_RNA) where: Base-Base interactions energy: -834.701 where: short stacking energy: -360.503 Base-Backbone interact. energy: -0.287 local terms energy: -381.299548 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -84.207 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -117.118 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1373.388013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.388013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.388013 (E_RNA) where: Base-Base interactions energy: -837.448 where: short stacking energy: -359.022 Base-Backbone interact. energy: 0.125 local terms energy: -356.065165 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -58.241 tors. eta vs tors. theta energy: -102.571 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1358.285006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.285006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.285006 (E_RNA) where: Base-Base interactions energy: -818.244 where: short stacking energy: -365.949 Base-Backbone interact. energy: -0.186 local terms energy: -359.854881 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -76.035 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -111.611 Dist. restrs. and SS energy: -180.000 (S_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: 209 Temperature: 1.050000 Total energy: -1276.506827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.506827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.506827 (E_RNA) where: Base-Base interactions energy: -737.194 where: short stacking energy: -327.215 Base-Backbone interact. energy: -0.839 local terms energy: -358.474567 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -67.371 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -100.668 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1151.969837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.969837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.969837 (E_RNA) where: Base-Base interactions energy: -669.737 where: short stacking energy: -302.651 Base-Backbone interact. energy: -1.174 local terms energy: -301.058557 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1166.739456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.739456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.739456 (E_RNA) where: Base-Base interactions energy: -659.175 where: short stacking energy: -292.189 Base-Backbone interact. energy: -1.375 local terms energy: -326.189464 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -49.343 tors. eta vs tors. theta energy: -87.552 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1038.278352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.278352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.878352 (E_RNA) where: Base-Base interactions energy: -625.661 where: short stacking energy: -258.822 Base-Backbone interact. energy: -1.485 local terms energy: -297.732160 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1008.478911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.478911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.278911 (E_RNA) where: Base-Base interactions energy: -553.359 where: short stacking energy: -235.821 Base-Backbone interact. energy: -0.613 local terms energy: -276.306638 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -972.802999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.802999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.402999 (E_RNA) where: Base-Base interactions energy: -545.070 where: short stacking energy: -233.160 Base-Backbone interact. energy: -2.177 local terms energy: -249.156416 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -983.791293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.791293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.391293 (E_RNA) where: Base-Base interactions energy: -543.683 where: short stacking energy: -238.334 Base-Backbone interact. energy: -1.142 local terms energy: -262.566153 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1406.466013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.466013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.266013 (E_RNA) where: Base-Base interactions energy: -839.865 where: short stacking energy: -380.619 Base-Backbone interact. energy: -0.112 local terms energy: -388.289116 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -81.150 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -116.942 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1370.036621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.036621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.036621 (E_RNA) where: Base-Base interactions energy: -829.313 where: short stacking energy: -354.171 Base-Backbone interact. energy: -1.329 local terms energy: -359.394385 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -78.917 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -103.088 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1348.713573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.713573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.913573 (E_RNA) where: Base-Base interactions energy: -812.295 where: short stacking energy: -356.943 Base-Backbone interact. energy: -0.136 local terms energy: -363.482594 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -65.797 flat angles P-C4'-P energy: -51.718 tors. eta vs tors. theta energy: -112.782 Dist. restrs. and SS energy: -172.800 (S_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: 210 Temperature: 1.050000 Total energy: -1243.081255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.081255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.081255 (E_RNA) where: Base-Base interactions energy: -728.898 where: short stacking energy: -320.660 Base-Backbone interact. energy: 0.281 local terms energy: -334.464576 where: bonds (distance) C4'-P energy: -59.126 bonds (distance) P-C4' energy: -67.004 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -88.547 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1194.001621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.001621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.001621 (E_RNA) where: Base-Base interactions energy: -701.714 where: short stacking energy: -305.247 Base-Backbone interact. energy: -0.715 local terms energy: -311.572419 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -48.986 tors. eta vs tors. theta energy: -76.074 Dist. restrs. and SS energy: -180.000 (S_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: 210 Temperature: 1.150000 Total energy: -1119.622043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.622043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.622043 (E_RNA) where: Base-Base interactions energy: -639.464 where: short stacking energy: -285.360 Base-Backbone interact. energy: -0.769 local terms energy: -299.389538 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -73.018 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1042.782563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.782563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.382563 (E_RNA) where: Base-Base interactions energy: -665.788 where: short stacking energy: -277.734 Base-Backbone interact. energy: -0.365 local terms energy: -263.229679 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -69.386 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1022.216583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.216583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.016583 (E_RNA) where: Base-Base interactions energy: -576.791 where: short stacking energy: -248.155 Base-Backbone interact. energy: -0.540 local terms energy: -266.685382 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -66.172 flat angles C4'-P-C4' energy: -61.294 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -60.527 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -995.494079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.494079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.294079 (E_RNA) where: Base-Base interactions energy: -568.793 where: short stacking energy: -257.481 Base-Backbone interact. energy: 1.140 local terms energy: -249.640232 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -58.493 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -957.259249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.259249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.859249 (E_RNA) where: Base-Base interactions energy: -530.943 where: short stacking energy: -221.266 Base-Backbone interact. energy: -1.648 local terms energy: -248.268832 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -68.660 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1393.706968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.706968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.706968 (E_RNA) where: Base-Base interactions energy: -843.291 where: short stacking energy: -368.683 Base-Backbone interact. energy: -0.231 local terms energy: -370.185210 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -113.716 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1367.945062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.945062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.745062 (E_RNA) where: Base-Base interactions energy: -822.618 where: short stacking energy: -364.962 Base-Backbone interact. energy: -0.535 local terms energy: -366.591890 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -77.215 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -111.800 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1362.279942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.279942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.079942 (E_RNA) where: Base-Base interactions energy: -810.060 where: short stacking energy: -345.486 Base-Backbone interact. energy: -0.817 local terms energy: -373.203833 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -77.363 flat angles P-C4'-P energy: -57.782 tors. eta vs tors. theta energy: -108.604 Dist. restrs. and SS energy: -178.200 (S_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: 211 Temperature: 1.050000 Total energy: -1267.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.408982 (E_RNA) where: Base-Base interactions energy: -748.374 where: short stacking energy: -335.033 Base-Backbone interact. energy: -0.748 local terms energy: -338.286848 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -98.554 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1201.381529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.381529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.181529 (E_RNA) where: Base-Base interactions energy: -703.524 where: short stacking energy: -294.575 Base-Backbone interact. energy: -1.295 local terms energy: -318.363040 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -68.713 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -83.520 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1124.746449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.746449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.746449 (E_RNA) where: Base-Base interactions energy: -648.234 where: short stacking energy: -282.735 Base-Backbone interact. energy: -1.260 local terms energy: -295.252021 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1045.223292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.223292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.023292 (E_RNA) where: Base-Base interactions energy: -630.171 where: short stacking energy: -254.245 Base-Backbone interact. energy: -0.813 local terms energy: -299.039817 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1006.732625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.732625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.132625 (E_RNA) where: Base-Base interactions energy: -550.857 where: short stacking energy: -239.154 Base-Backbone interact. energy: 1.819 local terms energy: -283.094984 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: -174.600 (S_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: 211 Temperature: 1.300000 Total energy: -966.916995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.916995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.916995 (E_RNA) where: Base-Base interactions energy: -546.277 where: short stacking energy: -221.632 Base-Backbone interact. energy: -0.139 local terms energy: -240.501452 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -941.714996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.714996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.714996 (E_RNA) where: Base-Base interactions energy: -517.768 where: short stacking energy: -212.327 Base-Backbone interact. energy: 0.244 local terms energy: -253.191160 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: -171.000 (S_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: 212 Temperature: 0.900000 Total energy: -1390.290855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.290855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.290855 (E_RNA) where: Base-Base interactions energy: -823.061 where: short stacking energy: -368.445 Base-Backbone interact. energy: -1.560 local terms energy: -385.670153 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -70.557 flat angles C4'-P-C4' energy: -81.704 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -109.634 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1378.311847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.311847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.311847 (E_RNA) where: Base-Base interactions energy: -832.898 where: short stacking energy: -352.394 Base-Backbone interact. energy: -0.463 local terms energy: -364.950965 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -77.313 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -117.522 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1281.630604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.630604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.230604 (E_RNA) where: Base-Base interactions energy: -740.583 where: short stacking energy: -333.335 Base-Backbone interact. energy: -0.237 local terms energy: -364.410399 where: bonds (distance) C4'-P energy: -64.417 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -76.898 flat angles P-C4'-P energy: -59.630 tors. eta vs tors. theta energy: -106.332 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1336.247113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.247113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.047113 (E_RNA) where: Base-Base interactions energy: -795.316 where: short stacking energy: -338.198 Base-Backbone interact. energy: -0.840 local terms energy: -361.891404 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -71.260 flat angles P-C4'-P energy: -54.587 tors. eta vs tors. theta energy: -104.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1168.489562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.489562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.089562 (E_RNA) where: Base-Base interactions energy: -671.770 where: short stacking energy: -308.540 Base-Backbone interact. energy: -1.002 local terms energy: -319.317482 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -86.861 Dist. restrs. and SS energy: -176.400 (S_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: 212 Temperature: 1.150000 Total energy: -1118.583773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.583773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.983773 (E_RNA) where: Base-Base interactions energy: -650.175 where: short stacking energy: -278.295 Base-Backbone interact. energy: 0.853 local terms energy: -294.660945 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1024.176303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.176303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.576303 (E_RNA) where: Base-Base interactions energy: -619.170 where: short stacking energy: -252.848 Base-Backbone interact. energy: -0.807 local terms energy: -292.599053 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -70.880 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1001.451637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.451637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.051637 (E_RNA) where: Base-Base interactions energy: -547.645 where: short stacking energy: -235.918 Base-Backbone interact. energy: 1.005 local terms energy: -278.411036 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -56.591 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -987.643887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.643887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.443887 (E_RNA) where: Base-Base interactions energy: -544.314 where: short stacking energy: -236.601 Base-Backbone interact. energy: -0.258 local terms energy: -264.871965 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -944.870770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.870770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.270770 (E_RNA) where: Base-Base interactions energy: -525.450 where: short stacking energy: -228.333 Base-Backbone interact. energy: 2.340 local terms energy: -247.160245 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: -174.600 (S_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: 213 Temperature: 0.900000 Total energy: -1402.164646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.164646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.164646 (E_RNA) where: Base-Base interactions energy: -846.930 where: short stacking energy: -380.328 Base-Backbone interact. energy: -1.195 local terms energy: -374.039961 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -119.130 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1378.148404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.148404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.948404 (E_RNA) where: Base-Base interactions energy: -818.545 where: short stacking energy: -357.867 Base-Backbone interact. energy: -0.342 local terms energy: -381.061425 where: bonds (distance) C4'-P energy: -74.592 bonds (distance) P-C4' energy: -75.611 flat angles C4'-P-C4' energy: -73.692 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1302.873652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.873652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.673652 (E_RNA) where: Base-Base interactions energy: -753.144 where: short stacking energy: -338.370 Base-Backbone interact. energy: -0.674 local terms energy: -370.855823 where: bonds (distance) C4'-P energy: -70.386 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -83.605 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -98.890 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1332.280612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.280612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.080612 (E_RNA) where: Base-Base interactions energy: -790.805 where: short stacking energy: -343.658 Base-Backbone interact. energy: -0.174 local terms energy: -363.102141 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -113.726 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1163.100047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.100047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.500047 (E_RNA) where: Base-Base interactions energy: -645.285 where: short stacking energy: -276.018 Base-Backbone interact. energy: -0.722 local terms energy: -342.493417 where: bonds (distance) C4'-P energy: -69.075 bonds (distance) P-C4' energy: -74.906 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -79.918 Dist. restrs. and SS energy: -174.600 (S_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: 213 Temperature: 1.150000 Total energy: -1108.058315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.058315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.858315 (E_RNA) where: Base-Base interactions energy: -656.156 where: short stacking energy: -288.942 Base-Backbone interact. energy: 0.173 local terms energy: -273.875873 where: bonds (distance) C4'-P energy: -64.413 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1018.283169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.283169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.683169 (E_RNA) where: Base-Base interactions energy: -636.936 where: short stacking energy: -272.265 Base-Backbone interact. energy: -1.053 local terms energy: -268.694774 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1006.958995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.958995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.358995 (E_RNA) where: Base-Base interactions energy: -574.138 where: short stacking energy: -249.529 Base-Backbone interact. energy: -0.400 local terms energy: -257.820830 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: -174.600 (S_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: 213 Temperature: 1.300000 Total energy: -978.870373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.870373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.270373 (E_RNA) where: Base-Base interactions energy: -553.550 where: short stacking energy: -237.880 Base-Backbone interact. energy: 0.622 local terms energy: -251.342403 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -971.757315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.757315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.357315 (E_RNA) where: Base-Base interactions energy: -516.370 where: short stacking energy: -220.846 Base-Backbone interact. energy: 1.534 local terms energy: -280.521056 where: bonds (distance) C4'-P energy: -61.589 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -55.420 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1392.242416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.242416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.242416 (E_RNA) where: Base-Base interactions energy: -832.608 where: short stacking energy: -361.725 Base-Backbone interact. energy: -0.631 local terms energy: -379.003158 where: bonds (distance) C4'-P energy: -70.772 bonds (distance) P-C4' energy: -63.102 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -113.692 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1393.879940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.879940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.879940 (E_RNA) where: Base-Base interactions energy: -828.584 where: short stacking energy: -363.665 Base-Backbone interact. energy: -0.828 local terms energy: -384.467811 where: bonds (distance) C4'-P energy: -69.762 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -117.624 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1369.229351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.229351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.029351 (E_RNA) where: Base-Base interactions energy: -833.590 where: short stacking energy: -358.385 Base-Backbone interact. energy: -0.823 local terms energy: -356.616263 where: bonds (distance) C4'-P energy: -63.368 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -72.908 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -111.175 Dist. restrs. and SS energy: -178.200 (S_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: 214 Temperature: 1.050000 Total energy: -1261.938288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.938288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.138288 (E_RNA) where: Base-Base interactions energy: -734.185 where: short stacking energy: -336.249 Base-Backbone interact. energy: -0.261 local terms energy: -354.692965 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -98.141 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1174.667521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.667521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.467521 (E_RNA) where: Base-Base interactions energy: -675.643 where: short stacking energy: -297.643 Base-Backbone interact. energy: 0.091 local terms energy: -320.915756 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -72.029 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -81.727 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1112.531305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.531305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.331305 (E_RNA) where: Base-Base interactions energy: -647.986 where: short stacking energy: -281.411 Base-Backbone interact. energy: -0.639 local terms energy: -285.705838 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -70.216 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1044.236582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.236582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.036582 (E_RNA) where: Base-Base interactions energy: -648.722 where: short stacking energy: -253.157 Base-Backbone interact. energy: -0.821 local terms energy: -279.493194 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -997.115746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.115746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.315746 (E_RNA) where: Base-Base interactions energy: -541.143 where: short stacking energy: -231.671 Base-Backbone interact. energy: 1.054 local terms energy: -284.226736 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -975.398085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.398085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.798085 (E_RNA) where: Base-Base interactions energy: -533.552 where: short stacking energy: -231.550 Base-Backbone interact. energy: 1.197 local terms energy: -268.443574 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: -174.600 (S_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: 214 Temperature: 1.350000 Total energy: -944.491033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.491033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.091033 (E_RNA) where: Base-Base interactions energy: -504.136 where: short stacking energy: -216.744 Base-Backbone interact. energy: 0.024 local terms energy: -263.978702 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1394.365674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.365674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.165674 (E_RNA) where: Base-Base interactions energy: -835.384 where: short stacking energy: -366.513 Base-Backbone interact. energy: -0.161 local terms energy: -380.620386 where: bonds (distance) C4'-P energy: -68.169 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -75.791 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -113.424 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1378.027390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.027390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.627390 (E_RNA) where: Base-Base interactions energy: -817.608 where: short stacking energy: -359.030 Base-Backbone interact. energy: -1.042 local terms energy: -382.977539 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -81.008 flat angles C4'-P-C4' energy: -76.647 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -110.712 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1364.988815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.988815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.988815 (E_RNA) where: Base-Base interactions energy: -828.620 where: short stacking energy: -352.913 Base-Backbone interact. energy: -0.528 local terms energy: -355.840819 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -109.927 Dist. restrs. and SS energy: -180.000 (S_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: 215 Temperature: 1.050000 Total energy: -1264.722229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.722229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.322229 (E_RNA) where: Base-Base interactions energy: -731.736 where: short stacking energy: -331.373 Base-Backbone interact. energy: -0.321 local terms energy: -356.264747 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -71.677 flat angles P-C4'-P energy: -59.799 tors. eta vs tors. theta energy: -102.930 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1178.364131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.364131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.164131 (E_RNA) where: Base-Base interactions energy: -665.332 where: short stacking energy: -298.286 Base-Backbone interact. energy: -0.278 local terms energy: -334.554507 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -70.654 flat angles P-C4'-P energy: -53.413 tors. eta vs tors. theta energy: -82.094 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1167.593034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.593034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.193034 (E_RNA) where: Base-Base interactions energy: -702.256 where: short stacking energy: -298.283 Base-Backbone interact. energy: -2.156 local terms energy: -286.780936 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1051.092578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.092578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.292578 (E_RNA) where: Base-Base interactions energy: -663.311 where: short stacking energy: -258.564 Base-Backbone interact. energy: -1.880 local terms energy: -267.101825 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -999.542628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.542628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.742628 (E_RNA) where: Base-Base interactions energy: -551.068 where: short stacking energy: -246.441 Base-Backbone interact. energy: 1.184 local terms energy: -276.858147 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -991.063704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.063704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.663704 (E_RNA) where: Base-Base interactions energy: -544.356 where: short stacking energy: -233.775 Base-Backbone interact. energy: -0.127 local terms energy: -270.180991 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -948.214935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.214935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.214935 (E_RNA) where: Base-Base interactions energy: -513.735 where: short stacking energy: -213.557 Base-Backbone interact. energy: 1.758 local terms energy: -265.237382 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: -171.000 (S_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: 216 Temperature: 0.900000 Total energy: -1400.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.508611 (E_RNA) where: Base-Base interactions energy: -830.500 where: short stacking energy: -369.628 Base-Backbone interact. energy: -0.410 local terms energy: -393.598598 where: bonds (distance) C4'-P energy: -66.384 bonds (distance) P-C4' energy: -73.380 flat angles C4'-P-C4' energy: -82.063 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -110.439 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1364.808387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.808387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.608387 (E_RNA) where: Base-Base interactions energy: -806.788 where: short stacking energy: -364.431 Base-Backbone interact. energy: -1.850 local terms energy: -377.970590 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -77.355 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -117.881 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1365.998791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.998791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.798791 (E_RNA) where: Base-Base interactions energy: -811.071 where: short stacking energy: -364.329 Base-Backbone interact. energy: -0.213 local terms energy: -376.515336 where: bonds (distance) C4'-P energy: -70.784 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -119.854 Dist. restrs. and SS energy: -178.200 (S_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: 216 Temperature: 1.050000 Total energy: -1271.438941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.438941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.438941 (E_RNA) where: Base-Base interactions energy: -759.767 where: short stacking energy: -341.453 Base-Backbone interact. energy: -0.841 local terms energy: -330.830927 where: bonds (distance) C4'-P energy: -70.347 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -97.118 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1179.162482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.162482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.762482 (E_RNA) where: Base-Base interactions energy: -682.941 where: short stacking energy: -286.753 Base-Backbone interact. energy: -1.380 local terms energy: -318.442215 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1155.158609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.158609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.758609 (E_RNA) where: Base-Base interactions energy: -662.309 where: short stacking energy: -289.639 Base-Backbone interact. energy: -0.797 local terms energy: -315.652089 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -69.229 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -84.671 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1080.758654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.758654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.358654 (E_RNA) where: Base-Base interactions energy: -661.753 where: short stacking energy: -275.433 Base-Backbone interact. energy: -0.313 local terms energy: -305.292363 where: bonds (distance) C4'-P energy: -61.959 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -974.764220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.764220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.564220 (E_RNA) where: Base-Base interactions energy: -528.176 where: short stacking energy: -230.712 Base-Backbone interact. energy: 1.037 local terms energy: -269.425409 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -972.871774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.871774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.671774 (E_RNA) where: Base-Base interactions energy: -534.818 where: short stacking energy: -226.890 Base-Backbone interact. energy: 0.031 local terms energy: -259.885215 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -178.200 (S_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: 216 Temperature: 1.350000 Total energy: -939.749479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.749479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.149479 (E_RNA) where: Base-Base interactions energy: -522.256 where: short stacking energy: -223.471 Base-Backbone interact. energy: 1.665 local terms energy: -244.558936 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: -174.600 (S_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: 217 Temperature: 0.900000 Total energy: -1386.234282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.234282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.234282 (E_RNA) where: Base-Base interactions energy: -832.779 where: short stacking energy: -361.077 Base-Backbone interact. energy: -1.652 local terms energy: -371.803255 where: bonds (distance) C4'-P energy: -73.531 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -104.160 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1366.011774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.011774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.011774 (E_RNA) where: Base-Base interactions energy: -809.333 where: short stacking energy: -358.587 Base-Backbone interact. energy: -0.068 local terms energy: -376.611008 where: bonds (distance) C4'-P energy: -68.547 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -115.120 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1368.063692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.063692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.263692 (E_RNA) where: Base-Base interactions energy: -811.832 where: short stacking energy: -366.290 Base-Backbone interact. energy: -1.251 local terms energy: -382.181217 where: bonds (distance) C4'-P energy: -70.249 bonds (distance) P-C4' energy: -76.526 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -107.726 Dist. restrs. and SS energy: -172.800 (S_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: 217 Temperature: 1.050000 Total energy: -1256.303996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.303996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.703996 (E_RNA) where: Base-Base interactions energy: -725.817 where: short stacking energy: -316.815 Base-Backbone interact. energy: 0.083 local terms energy: -355.970632 where: bonds (distance) C4'-P energy: -65.270 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -77.539 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -97.731 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1218.441531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.441531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.241531 (E_RNA) where: Base-Base interactions energy: -738.692 where: short stacking energy: -327.807 Base-Backbone interact. energy: -0.301 local terms energy: -310.248664 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -91.186 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1139.355517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.355517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.155517 (E_RNA) where: Base-Base interactions energy: -673.931 where: short stacking energy: -286.515 Base-Backbone interact. energy: -0.235 local terms energy: -286.989133 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -84.601 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1109.416950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.416950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.216950 (E_RNA) where: Base-Base interactions energy: -700.844 where: short stacking energy: -289.543 Base-Backbone interact. energy: 1.539 local terms energy: -285.912080 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -76.132 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -978.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.728920 (E_RNA) where: Base-Base interactions energy: -546.614 where: short stacking energy: -225.515 Base-Backbone interact. energy: -0.352 local terms energy: -253.762995 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -975.715970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.715970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.515970 (E_RNA) where: Base-Base interactions energy: -521.161 where: short stacking energy: -221.854 Base-Backbone interact. energy: -0.730 local terms energy: -275.624763 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -66.407 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: -178.200 (S_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: 217 Temperature: 1.350000 Total energy: -956.373242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.373242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.573242 (E_RNA) where: Base-Base interactions energy: -540.569 where: short stacking energy: -232.241 Base-Backbone interact. energy: 2.998 local terms energy: -246.002435 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: -172.800 (S_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: 218 Temperature: 0.900000 Total energy: -1398.058282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.058282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.858282 (E_RNA) where: Base-Base interactions energy: -837.667 where: short stacking energy: -365.833 Base-Backbone interact. energy: -1.501 local terms energy: -380.690659 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -78.318 flat angles P-C4'-P energy: -53.741 tors. eta vs tors. theta energy: -110.206 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1365.388261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.388261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.588261 (E_RNA) where: Base-Base interactions energy: -825.534 where: short stacking energy: -365.289 Base-Backbone interact. energy: -0.123 local terms energy: -366.931700 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -70.285 flat angles P-C4'-P energy: -52.894 tors. eta vs tors. theta energy: -117.685 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1381.515258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.515258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.315258 (E_RNA) where: Base-Base interactions energy: -826.483 where: short stacking energy: -364.176 Base-Backbone interact. energy: -0.574 local terms energy: -376.257592 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -76.959 flat angles P-C4'-P energy: -57.791 tors. eta vs tors. theta energy: -117.037 Dist. restrs. and SS energy: -178.200 (S_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: 218 Temperature: 1.050000 Total energy: -1287.904071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.904071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.704071 (E_RNA) where: Base-Base interactions energy: -746.277 where: short stacking energy: -336.984 Base-Backbone interact. energy: -1.925 local terms energy: -361.502018 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -80.834 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -103.271 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1195.801640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.801640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.601640 (E_RNA) where: Base-Base interactions energy: -691.917 where: short stacking energy: -310.200 Base-Backbone interact. energy: 0.298 local terms energy: -325.983232 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -92.902 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1174.524164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.524164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.524164 (E_RNA) where: Base-Base interactions energy: -680.937 where: short stacking energy: -289.512 Base-Backbone interact. energy: -0.943 local terms energy: -321.643534 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1074.865606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.865606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.865606 (E_RNA) where: Base-Base interactions energy: -685.174 where: short stacking energy: -276.447 Base-Backbone interact. energy: 0.704 local terms energy: -273.396251 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1014.936643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.936643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.536643 (E_RNA) where: Base-Base interactions energy: -555.753 where: short stacking energy: -255.865 Base-Backbone interact. energy: -1.248 local terms energy: -281.536030 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -973.607799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.607799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.207799 (E_RNA) where: Base-Base interactions energy: -532.454 where: short stacking energy: -230.664 Base-Backbone interact. energy: 2.337 local terms energy: -267.090045 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -964.417056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.417056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.017056 (E_RNA) where: Base-Base interactions energy: -521.914 where: short stacking energy: -216.419 Base-Backbone interact. energy: 0.394 local terms energy: -266.496906 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: -176.400 (S_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: 219 Temperature: 0.900000 Total energy: -1401.485578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.485578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.285578 (E_RNA) where: Base-Base interactions energy: -827.024 where: short stacking energy: -371.256 Base-Backbone interact. energy: -1.091 local terms energy: -395.169989 where: bonds (distance) C4'-P energy: -70.766 bonds (distance) P-C4' energy: -74.512 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -61.293 tors. eta vs tors. theta energy: -114.572 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1386.776489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.776489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.776489 (E_RNA) where: Base-Base interactions energy: -830.399 where: short stacking energy: -350.551 Base-Backbone interact. energy: -0.332 local terms energy: -376.044945 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -59.198 tors. eta vs tors. theta energy: -109.743 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1334.235575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.235575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.035575 (E_RNA) where: Base-Base interactions energy: -783.760 where: short stacking energy: -350.048 Base-Backbone interact. energy: -0.056 local terms energy: -372.219144 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -72.606 flat angles C4'-P-C4' energy: -73.520 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -103.666 Dist. restrs. and SS energy: -178.200 (S_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: 219 Temperature: 1.050000 Total energy: -1262.254609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.254609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.054609 (E_RNA) where: Base-Base interactions energy: -734.682 where: short stacking energy: -333.350 Base-Backbone interact. energy: -0.316 local terms energy: -349.056652 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -105.444 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1167.931069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.931069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.131069 (E_RNA) where: Base-Base interactions energy: -675.531 where: short stacking energy: -290.232 Base-Backbone interact. energy: -4.486 local terms energy: -315.113542 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -83.999 Dist. restrs. and SS energy: -172.800 (S_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: 219 Temperature: 1.150000 Total energy: -1187.811925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.811925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.611925 (E_RNA) where: Base-Base interactions energy: -705.328 where: short stacking energy: -296.371 Base-Backbone interact. energy: -1.329 local terms energy: -302.954117 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -79.881 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1053.702418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.702418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.102419 (E_RNA) where: Base-Base interactions energy: -653.382 where: short stacking energy: -272.397 Base-Backbone interact. energy: 1.905 local terms energy: -281.626073 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -81.616 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1020.199598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.799598 (E_RNA) where: Base-Base interactions energy: -558.641 where: short stacking energy: -226.917 Base-Backbone interact. energy: 1.438 local terms energy: -286.596666 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -982.172950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.172950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.772950 (E_RNA) where: Base-Base interactions energy: -545.871 where: short stacking energy: -234.601 Base-Backbone interact. energy: 3.904 local terms energy: -263.806867 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -939.812894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.812894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.412894 (E_RNA) where: Base-Base interactions energy: -514.324 where: short stacking energy: -232.597 Base-Backbone interact. energy: -1.529 local terms energy: -256.559725 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1406.215724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.215724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.015724 (E_RNA) where: Base-Base interactions energy: -841.849 where: short stacking energy: -352.907 Base-Backbone interact. energy: -0.264 local terms energy: -385.902343 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -59.601 tors. eta vs tors. theta energy: -114.098 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1381.939523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.939523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.739523 (E_RNA) where: Base-Base interactions energy: -835.001 where: short stacking energy: -350.715 Base-Backbone interact. energy: -2.056 local terms energy: -366.682734 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -70.635 flat angles C4'-P-C4' energy: -83.229 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -105.426 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1338.938860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.938860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.338860 (E_RNA) where: Base-Base interactions energy: -811.602 where: short stacking energy: -352.575 Base-Backbone interact. energy: -0.202 local terms energy: -352.534043 where: bonds (distance) C4'-P energy: -71.591 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -105.040 Dist. restrs. and SS energy: -174.600 (S_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: 220 Temperature: 1.050000 Total energy: -1258.185542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.185542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.385542 (E_RNA) where: Base-Base interactions energy: -737.151 where: short stacking energy: -322.152 Base-Backbone interact. energy: 0.419 local terms energy: -348.654126 where: bonds (distance) C4'-P energy: -66.435 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -92.802 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1204.302577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.302577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.302577 (E_RNA) where: Base-Base interactions energy: -732.612 where: short stacking energy: -305.687 Base-Backbone interact. energy: 2.001 local terms energy: -302.691330 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -79.481 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1136.275761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.275761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.275761 (E_RNA) where: Base-Base interactions energy: -639.513 where: short stacking energy: -282.228 Base-Backbone interact. energy: 0.836 local terms energy: -317.599627 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1075.644486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.644486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.044486 (E_RNA) where: Base-Base interactions energy: -648.067 where: short stacking energy: -284.727 Base-Backbone interact. energy: 0.884 local terms energy: -307.861384 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -79.524 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1027.935952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.935952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.735952 (E_RNA) where: Base-Base interactions energy: -569.091 where: short stacking energy: -244.403 Base-Backbone interact. energy: -0.636 local terms energy: -280.009144 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -985.053801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.053801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.653801 (E_RNA) where: Base-Base interactions energy: -555.868 where: short stacking energy: -238.276 Base-Backbone interact. energy: -2.138 local terms energy: -250.647621 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -952.132154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.132154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.732154 (E_RNA) where: Base-Base interactions energy: -505.038 where: short stacking energy: -210.567 Base-Backbone interact. energy: 0.319 local terms energy: -271.013430 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1408.809044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.809044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.409044 (E_RNA) where: Base-Base interactions energy: -846.833 where: short stacking energy: -360.361 Base-Backbone interact. energy: -0.982 local terms energy: -384.594621 where: bonds (distance) C4'-P energy: -62.910 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -81.651 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -113.217 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1347.656258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.656258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.256258 (E_RNA) where: Base-Base interactions energy: -801.843 where: short stacking energy: -353.785 Base-Backbone interact. energy: -1.091 local terms energy: -368.322869 where: bonds (distance) C4'-P energy: -74.012 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -73.939 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -102.079 Dist. restrs. and SS energy: -176.400 (S_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: 221 Temperature: 1.000000 Total energy: -1365.813896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.813896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.613896 (E_RNA) where: Base-Base interactions energy: -817.938 where: short stacking energy: -348.627 Base-Backbone interact. energy: -1.244 local terms energy: -368.432106 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -77.148 flat angles P-C4'-P energy: -51.698 tors. eta vs tors. theta energy: -112.380 Dist. restrs. and SS energy: -178.200 (S_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: 221 Temperature: 1.050000 Total energy: -1297.297274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.297274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.097274 (E_RNA) where: Base-Base interactions energy: -752.124 where: short stacking energy: -343.309 Base-Backbone interact. energy: -0.976 local terms energy: -365.997039 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -68.489 flat angles P-C4'-P energy: -57.810 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1237.302552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.302552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.102552 (E_RNA) where: Base-Base interactions energy: -747.665 where: short stacking energy: -323.711 Base-Backbone interact. energy: -1.093 local terms energy: -310.344454 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1155.635839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.635839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.235839 (E_RNA) where: Base-Base interactions energy: -660.437 where: short stacking energy: -286.797 Base-Backbone interact. energy: -0.726 local terms energy: -318.072500 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -69.699 flat angles P-C4'-P energy: -47.506 tors. eta vs tors. theta energy: -86.303 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1057.827466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.827466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.227466 (E_RNA) where: Base-Base interactions energy: -637.308 where: short stacking energy: -277.287 Base-Backbone interact. energy: 0.777 local terms energy: -300.696331 where: bonds (distance) C4'-P energy: -65.912 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1033.162643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.162643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.962643 (E_RNA) where: Base-Base interactions energy: -565.452 where: short stacking energy: -246.174 Base-Backbone interact. energy: 3.719 local terms energy: -293.228885 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -57.080 tors. eta vs tors. theta energy: -67.253 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -984.465342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.465342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.865342 (E_RNA) where: Base-Base interactions energy: -542.148 where: short stacking energy: -240.984 Base-Backbone interact. energy: 0.255 local terms energy: -267.972771 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -979.644899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.644899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.844899 (E_RNA) where: Base-Base interactions energy: -551.683 where: short stacking energy: -245.339 Base-Backbone interact. energy: 0.203 local terms energy: -255.364830 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1416.927973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.927973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.927973 (E_RNA) where: Base-Base interactions energy: -855.901 where: short stacking energy: -349.580 Base-Backbone interact. energy: -1.877 local terms energy: -379.149916 where: bonds (distance) C4'-P energy: -70.719 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -77.774 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -110.343 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1347.927174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.927174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.527174 (E_RNA) where: Base-Base interactions energy: -806.652 where: short stacking energy: -359.247 Base-Backbone interact. energy: 0.486 local terms energy: -365.361434 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -78.092 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -109.020 Dist. restrs. and SS energy: -176.400 (S_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: 222 Temperature: 1.000000 Total energy: -1344.707549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.707549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.307549 (E_RNA) where: Base-Base interactions energy: -816.818 where: short stacking energy: -351.806 Base-Backbone interact. energy: -1.183 local terms energy: -350.306699 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -74.837 flat angles P-C4'-P energy: -55.960 tors. eta vs tors. theta energy: -105.490 Dist. restrs. and SS energy: -176.400 (S_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: 222 Temperature: 1.050000 Total energy: -1254.623615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.623615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.623615 (E_RNA) where: Base-Base interactions energy: -729.379 where: short stacking energy: -322.461 Base-Backbone interact. energy: -0.649 local terms energy: -344.595725 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -56.415 tors. eta vs tors. theta energy: -95.376 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1234.073434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.073434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.273434 (E_RNA) where: Base-Base interactions energy: -729.820 where: short stacking energy: -310.795 Base-Backbone interact. energy: 0.973 local terms energy: -332.425789 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -88.649 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1163.166525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.166525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.566525 (E_RNA) where: Base-Base interactions energy: -657.079 where: short stacking energy: -277.956 Base-Backbone interact. energy: -0.255 local terms energy: -331.232574 where: bonds (distance) C4'-P energy: -65.714 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1067.500434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.500434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.100434 (E_RNA) where: Base-Base interactions energy: -645.055 where: short stacking energy: -284.849 Base-Backbone interact. energy: 0.714 local terms energy: -300.759424 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1030.151651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.151651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.951651 (E_RNA) where: Base-Base interactions energy: -571.104 where: short stacking energy: -262.769 Base-Backbone interact. energy: -1.223 local terms energy: -279.624782 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -978.822391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.822391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.822391 (E_RNA) where: Base-Base interactions energy: -554.491 where: short stacking energy: -224.533 Base-Backbone interact. energy: 3.110 local terms energy: -256.441754 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -941.517673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.517673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.917673 (E_RNA) where: Base-Base interactions energy: -515.044 where: short stacking energy: -218.091 Base-Backbone interact. energy: -1.335 local terms energy: -250.538355 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1407.401034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.401034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.401034 (E_RNA) where: Base-Base interactions energy: -877.092 where: short stacking energy: -373.026 Base-Backbone interact. energy: -1.444 local terms energy: -348.864964 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -108.333 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1344.488489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.488489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.488489 (E_RNA) where: Base-Base interactions energy: -800.054 where: short stacking energy: -342.243 Base-Backbone interact. energy: -0.600 local terms energy: -363.833857 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -77.118 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -106.544 Dist. restrs. and SS energy: -180.000 (S_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: 223 Temperature: 1.000000 Total energy: -1350.845070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.845070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.645070 (E_RNA) where: Base-Base interactions energy: -823.321 where: short stacking energy: -347.964 Base-Backbone interact. energy: 0.417 local terms energy: -349.740610 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -102.833 Dist. restrs. and SS energy: -178.200 (S_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: 223 Temperature: 1.050000 Total energy: -1238.153055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.153055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.153055 (E_RNA) where: Base-Base interactions energy: -725.015 where: short stacking energy: -321.932 Base-Backbone interact. energy: 0.244 local terms energy: -333.382558 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -87.183 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1255.654306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.654306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.454306 (E_RNA) where: Base-Base interactions energy: -752.538 where: short stacking energy: -314.053 Base-Backbone interact. energy: -0.540 local terms energy: -324.376515 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -93.702 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1166.613572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.613572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.413572 (E_RNA) where: Base-Base interactions energy: -674.207 where: short stacking energy: -311.094 Base-Backbone interact. energy: -0.776 local terms energy: -313.430645 where: bonds (distance) C4'-P energy: -59.526 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -91.989 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1027.039352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.039352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.039352 (E_RNA) where: Base-Base interactions energy: -635.554 where: short stacking energy: -252.161 Base-Backbone interact. energy: -0.204 local terms energy: -274.281802 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1010.829035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.829035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.429035 (E_RNA) where: Base-Base interactions energy: -545.933 where: short stacking energy: -237.966 Base-Backbone interact. energy: -2.693 local terms energy: -285.802398 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1004.337809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.137809 (E_RNA) where: Base-Base interactions energy: -545.919 where: short stacking energy: -232.858 Base-Backbone interact. energy: -1.037 local terms energy: -279.182141 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -979.577601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.577601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.177601 (E_RNA) where: Base-Base interactions energy: -536.102 where: short stacking energy: -237.000 Base-Backbone interact. energy: 7.467 local terms energy: -274.542922 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1407.095870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.095870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.095870 (E_RNA) where: Base-Base interactions energy: -851.518 where: short stacking energy: -379.837 Base-Backbone interact. energy: -0.287 local terms energy: -375.290131 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -70.584 flat angles C4'-P-C4' energy: -75.432 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -114.675 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1357.239465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.239465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.039465 (E_RNA) where: Base-Base interactions energy: -818.552 where: short stacking energy: -353.209 Base-Backbone interact. energy: -0.137 local terms energy: -360.351227 where: bonds (distance) C4'-P energy: -68.278 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -111.771 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1294.673582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.673582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.673582 (E_RNA) where: Base-Base interactions energy: -759.075 where: short stacking energy: -330.642 Base-Backbone interact. energy: -0.567 local terms energy: -355.031542 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -69.600 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -96.713 Dist. restrs. and SS energy: -180.000 (S_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: 224 Temperature: 1.050000 Total energy: -1344.726746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.726746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.726746 (E_RNA) where: Base-Base interactions energy: -812.093 where: short stacking energy: -356.031 Base-Backbone interact. energy: -1.221 local terms energy: -351.413018 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -109.681 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1255.847694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.847694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.847694 (E_RNA) where: Base-Base interactions energy: -745.312 where: short stacking energy: -333.987 Base-Backbone interact. energy: 0.059 local terms energy: -330.594532 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -72.635 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1199.988919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.988919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.988919 (E_RNA) where: Base-Base interactions energy: -687.878 where: short stacking energy: -310.256 Base-Backbone interact. energy: -0.824 local terms energy: -331.287124 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -94.372 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1057.329860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.329860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.929860 (E_RNA) where: Base-Base interactions energy: -637.346 where: short stacking energy: -260.611 Base-Backbone interact. energy: -0.096 local terms energy: -297.488168 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -71.504 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1026.830575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.830575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.430575 (E_RNA) where: Base-Base interactions energy: -579.887 where: short stacking energy: -228.445 Base-Backbone interact. energy: 0.288 local terms energy: -270.831512 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1027.403512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.403512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.803512 (E_RNA) where: Base-Base interactions energy: -573.820 where: short stacking energy: -240.667 Base-Backbone interact. energy: -1.009 local terms energy: -277.974331 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -943.418132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.418132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.218132 (E_RNA) where: Base-Base interactions energy: -511.603 where: short stacking energy: -216.323 Base-Backbone interact. energy: -0.855 local terms energy: -252.759920 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -63.121 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1415.596108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.596108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.396108 (E_RNA) where: Base-Base interactions energy: -851.797 where: short stacking energy: -370.429 Base-Backbone interact. energy: -0.328 local terms energy: -385.271120 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -75.770 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -114.993 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1318.802371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.802371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.602371 (E_RNA) where: Base-Base interactions energy: -783.554 where: short stacking energy: -354.510 Base-Backbone interact. energy: -0.474 local terms energy: -356.573912 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -76.681 flat angles P-C4'-P energy: -56.856 tors. eta vs tors. theta energy: -101.800 Dist. restrs. and SS energy: -178.200 (S_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: 225 Temperature: 1.000000 Total energy: -1325.732399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.732399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.732399 (E_RNA) where: Base-Base interactions energy: -791.790 where: short stacking energy: -340.650 Base-Backbone interact. energy: -0.245 local terms energy: -353.697056 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -68.884 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -51.601 tors. eta vs tors. theta energy: -106.993 Dist. restrs. and SS energy: -180.000 (S_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: 225 Temperature: 1.050000 Total energy: -1344.110427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.110427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.710427 (E_RNA) where: Base-Base interactions energy: -824.889 where: short stacking energy: -357.009 Base-Backbone interact. energy: -0.405 local terms energy: -342.416252 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -113.055 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1283.029136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.029136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.829136 (E_RNA) where: Base-Base interactions energy: -771.756 where: short stacking energy: -325.905 Base-Backbone interact. energy: -0.763 local terms energy: -332.310219 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -73.708 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -100.265 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1197.983068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.983068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.583068 (E_RNA) where: Base-Base interactions energy: -712.952 where: short stacking energy: -308.299 Base-Backbone interact. energy: -0.584 local terms energy: -308.047441 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -88.359 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1064.840403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.840403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.440403 (E_RNA) where: Base-Base interactions energy: -638.288 where: short stacking energy: -271.413 Base-Backbone interact. energy: 1.688 local terms energy: -305.840874 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -71.133 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1007.632740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.632740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.632740 (E_RNA) where: Base-Base interactions energy: -550.471 where: short stacking energy: -236.643 Base-Backbone interact. energy: -0.712 local terms energy: -276.449896 where: bonds (distance) C4'-P energy: -63.901 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: -180.000 (S_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: 225 Temperature: 1.300000 Total energy: -993.744643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.744643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.144643 (E_RNA) where: Base-Base interactions energy: -539.131 where: short stacking energy: -224.779 Base-Backbone interact. energy: 0.442 local terms energy: -280.455388 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -961.225170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.225170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.025170 (E_RNA) where: Base-Base interactions energy: -513.084 where: short stacking energy: -214.575 Base-Backbone interact. energy: -1.035 local terms energy: -268.906257 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1399.622334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.622334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.622334 (E_RNA) where: Base-Base interactions energy: -845.975 where: short stacking energy: -366.838 Base-Backbone interact. energy: -0.686 local terms energy: -372.960919 where: bonds (distance) C4'-P energy: -69.761 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -112.644 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1301.175897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.175897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.975897 (E_RNA) where: Base-Base interactions energy: -759.010 where: short stacking energy: -342.940 Base-Backbone interact. energy: -0.496 local terms energy: -363.470018 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -67.097 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -105.078 Dist. restrs. and SS energy: -178.200 (S_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: 226 Temperature: 1.000000 Total energy: -1372.697960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.697960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.697960 (E_RNA) where: Base-Base interactions energy: -845.729 where: short stacking energy: -367.839 Base-Backbone interact. energy: 0.413 local terms energy: -347.381933 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -112.167 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1316.937894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.937894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.537894 (E_RNA) where: Base-Base interactions energy: -762.504 where: short stacking energy: -336.690 Base-Backbone interact. energy: -1.198 local terms energy: -376.835120 where: bonds (distance) C4'-P energy: -67.889 bonds (distance) P-C4' energy: -73.324 flat angles C4'-P-C4' energy: -75.851 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -106.661 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1269.415466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.415466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.015466 (E_RNA) where: Base-Base interactions energy: -763.504 where: short stacking energy: -333.014 Base-Backbone interact. energy: -0.691 local terms energy: -328.819864 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -96.779 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1192.103651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.103651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.903651 (E_RNA) where: Base-Base interactions energy: -690.119 where: short stacking energy: -306.156 Base-Backbone interact. energy: -0.858 local terms energy: -322.927429 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -89.545 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1069.091471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.091471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.691471 (E_RNA) where: Base-Base interactions energy: -646.145 where: short stacking energy: -270.172 Base-Backbone interact. energy: 7.160 local terms energy: -307.706086 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -87.867 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -990.144226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.144226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.944226 (E_RNA) where: Base-Base interactions energy: -543.241 where: short stacking energy: -234.075 Base-Backbone interact. energy: -0.298 local terms energy: -268.404690 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -971.782921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.782921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.582921 (E_RNA) where: Base-Base interactions energy: -520.008 where: short stacking energy: -227.193 Base-Backbone interact. energy: -0.812 local terms energy: -281.762993 where: bonds (distance) C4'-P energy: -68.727 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: -169.200 (S_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: 226 Temperature: 1.350000 Total energy: -980.483788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.483788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.883788 (E_RNA) where: Base-Base interactions energy: -538.719 where: short stacking energy: -236.987 Base-Backbone interact. energy: -1.348 local terms energy: -265.816739 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1410.623847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.623847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.623847 (E_RNA) where: Base-Base interactions energy: -840.409 where: short stacking energy: -362.866 Base-Backbone interact. energy: -0.453 local terms energy: -389.762553 where: bonds (distance) C4'-P energy: -64.184 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -77.250 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -118.496 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1384.997121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.997121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.997121 (E_RNA) where: Base-Base interactions energy: -849.313 where: short stacking energy: -366.209 Base-Backbone interact. energy: -0.192 local terms energy: -355.491617 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -111.760 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1266.010531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.010531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.610531 (E_RNA) where: Base-Base interactions energy: -743.059 where: short stacking energy: -327.807 Base-Backbone interact. energy: 0.091 local terms energy: -346.642262 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -75.175 flat angles P-C4'-P energy: -54.138 tors. eta vs tors. theta energy: -100.304 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1280.732244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.732244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.332244 (E_RNA) where: Base-Base interactions energy: -761.525 where: short stacking energy: -335.254 Base-Backbone interact. energy: -0.167 local terms energy: -342.639604 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -70.890 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -98.409 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1295.842211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.842211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.642211 (E_RNA) where: Base-Base interactions energy: -767.874 where: short stacking energy: -335.050 Base-Backbone interact. energy: -1.116 local terms energy: -348.651962 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -104.160 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1196.285407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.285407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.285407 (E_RNA) where: Base-Base interactions energy: -719.849 where: short stacking energy: -301.105 Base-Backbone interact. energy: -0.368 local terms energy: -296.067480 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1039.999113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.999113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.599113 (E_RNA) where: Base-Base interactions energy: -635.472 where: short stacking energy: -249.631 Base-Backbone interact. energy: -1.430 local terms energy: -280.697474 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -989.393266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.393266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.593266 (E_RNA) where: Base-Base interactions energy: -547.972 where: short stacking energy: -219.904 Base-Backbone interact. energy: 1.090 local terms energy: -269.710856 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -987.077076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.077076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.677076 (E_RNA) where: Base-Base interactions energy: -537.677 where: short stacking energy: -234.983 Base-Backbone interact. energy: -0.749 local terms energy: -272.250904 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -989.670961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.670961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.270961 (E_RNA) where: Base-Base interactions energy: -520.266 where: short stacking energy: -219.442 Base-Backbone interact. energy: -0.725 local terms energy: -292.279412 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -68.584 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1379.434346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.434346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.034346 (E_RNA) where: Base-Base interactions energy: -814.851 where: short stacking energy: -368.913 Base-Backbone interact. energy: 0.843 local terms energy: -389.026073 where: bonds (distance) C4'-P energy: -70.679 bonds (distance) P-C4' energy: -74.138 flat angles C4'-P-C4' energy: -82.037 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -110.864 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1390.433548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.433548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.233548 (E_RNA) where: Base-Base interactions energy: -829.231 where: short stacking energy: -372.064 Base-Backbone interact. energy: -0.119 local terms energy: -382.883644 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -64.674 flat angles C4'-P-C4' energy: -75.487 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -113.762 Dist. restrs. and SS energy: -178.200 (S_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: 228 Temperature: 1.000000 Total energy: -1302.937761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.937761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.937761 (E_RNA) where: Base-Base interactions energy: -781.313 where: short stacking energy: -346.030 Base-Backbone interact. energy: -0.415 local terms energy: -341.209143 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -101.312 Dist. restrs. and SS energy: -180.000 (S_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: 228 Temperature: 1.050000 Total energy: -1264.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.289592 (E_RNA) where: Base-Base interactions energy: -744.083 where: short stacking energy: -332.094 Base-Backbone interact. energy: -0.291 local terms energy: -345.915746 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -66.246 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -97.055 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1273.114747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.114747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.914747 (E_RNA) where: Base-Base interactions energy: -759.189 where: short stacking energy: -339.845 Base-Backbone interact. energy: -0.051 local terms energy: -335.674750 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -105.464 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1181.428125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.428125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.428125 (E_RNA) where: Base-Base interactions energy: -681.751 where: short stacking energy: -294.990 Base-Backbone interact. energy: -1.143 local terms energy: -318.534189 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -94.447 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1025.757111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.757111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.557111 (E_RNA) where: Base-Base interactions energy: -565.260 where: short stacking energy: -255.059 Base-Backbone interact. energy: -1.449 local terms energy: -280.847397 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -69.872 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1032.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.808929 (E_RNA) where: Base-Base interactions energy: -645.761 where: short stacking energy: -259.903 Base-Backbone interact. energy: 1.022 local terms energy: -265.070032 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -55.986 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -978.990465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.990465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.190465 (E_RNA) where: Base-Base interactions energy: -542.648 where: short stacking energy: -245.259 Base-Backbone interact. energy: 0.278 local terms energy: -263.820337 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: -172.800 (S_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: 228 Temperature: 1.350000 Total energy: -1014.430796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.430796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.030796 (E_RNA) where: Base-Base interactions energy: -572.162 where: short stacking energy: -245.301 Base-Backbone interact. energy: -0.554 local terms energy: -265.314979 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1383.405040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.405040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.405040 (E_RNA) where: Base-Base interactions energy: -813.211 where: short stacking energy: -347.093 Base-Backbone interact. energy: -0.635 local terms energy: -389.559240 where: bonds (distance) C4'-P energy: -69.835 bonds (distance) P-C4' energy: -74.694 flat angles C4'-P-C4' energy: -77.043 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -112.824 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1360.464472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.464472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.464472 (E_RNA) where: Base-Base interactions energy: -812.785 where: short stacking energy: -354.601 Base-Backbone interact. energy: -0.894 local terms energy: -366.785221 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -73.543 flat angles P-C4'-P energy: -60.361 tors. eta vs tors. theta energy: -105.288 Dist. restrs. and SS energy: -180.000 (S_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: 229 Temperature: 1.000000 Total energy: -1333.991147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.991147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.991147 (E_RNA) where: Base-Base interactions energy: -808.532 where: short stacking energy: -344.798 Base-Backbone interact. energy: -1.520 local terms energy: -343.939523 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -72.497 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -109.154 Dist. restrs. and SS energy: -180.000 (S_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: 229 Temperature: 1.050000 Total energy: -1278.326275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.326275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.126275 (E_RNA) where: Base-Base interactions energy: -748.679 where: short stacking energy: -337.496 Base-Backbone interact. energy: -0.402 local terms energy: -351.045074 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -77.812 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -101.202 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1250.326017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.326017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.326017 (E_RNA) where: Base-Base interactions energy: -732.157 where: short stacking energy: -315.916 Base-Backbone interact. energy: -1.716 local terms energy: -336.452876 where: bonds (distance) C4'-P energy: -62.369 bonds (distance) P-C4' energy: -65.653 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -87.974 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1244.008876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.008876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.008876 (E_RNA) where: Base-Base interactions energy: -727.579 where: short stacking energy: -323.376 Base-Backbone interact. energy: 0.268 local terms energy: -336.697971 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -94.667 Dist. restrs. and SS energy: -180.000 (S_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: 229 Temperature: 1.200000 Total energy: -1035.413872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.413872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.213872 (E_RNA) where: Base-Base interactions energy: -570.632 where: short stacking energy: -248.335 Base-Backbone interact. energy: -0.185 local terms energy: -286.396619 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -70.621 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1051.414829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.414829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.214829 (E_RNA) where: Base-Base interactions energy: -659.419 where: short stacking energy: -245.578 Base-Backbone interact. energy: 2.037 local terms energy: -278.833061 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -59.739 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -969.236662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.236662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.236662 (E_RNA) where: Base-Base interactions energy: -522.475 where: short stacking energy: -223.517 Base-Backbone interact. energy: -1.330 local terms energy: -265.431062 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: -180.000 (S_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: 229 Temperature: 1.350000 Total energy: -1012.278826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.278826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.078826 (E_RNA) where: Base-Base interactions energy: -564.216 where: short stacking energy: -243.009 Base-Backbone interact. energy: -0.567 local terms energy: -269.294923 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1409.207012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.207012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.207012 (E_RNA) where: Base-Base interactions energy: -846.594 where: short stacking energy: -359.808 Base-Backbone interact. energy: -1.360 local terms energy: -381.252724 where: bonds (distance) C4'-P energy: -76.299 bonds (distance) P-C4' energy: -64.983 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -110.735 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1378.462590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.462590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.462590 (E_RNA) where: Base-Base interactions energy: -827.874 where: short stacking energy: -358.065 Base-Backbone interact. energy: -0.774 local terms energy: -369.814699 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -113.526 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1343.569837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.569837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.169837 (E_RNA) where: Base-Base interactions energy: -802.563 where: short stacking energy: -336.833 Base-Backbone interact. energy: 0.149 local terms energy: -364.756136 where: bonds (distance) C4'-P energy: -69.820 bonds (distance) P-C4' energy: -68.574 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -105.748 Dist. restrs. and SS energy: -176.400 (S_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: 230 Temperature: 1.050000 Total energy: -1253.563367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.563367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.563367 (E_RNA) where: Base-Base interactions energy: -744.395 where: short stacking energy: -336.126 Base-Backbone interact. energy: -0.084 local terms energy: -329.083911 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -101.201 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1277.800091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.800091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.400091 (E_RNA) where: Base-Base interactions energy: -777.591 where: short stacking energy: -349.357 Base-Backbone interact. energy: -0.739 local terms energy: -323.070587 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -74.167 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -91.675 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1180.623001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.623001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.423001 (E_RNA) where: Base-Base interactions energy: -686.934 where: short stacking energy: -299.771 Base-Backbone interact. energy: -1.685 local terms energy: -313.803073 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -89.882 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1075.133515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.133515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.933515 (E_RNA) where: Base-Base interactions energy: -671.351 where: short stacking energy: -288.768 Base-Backbone interact. energy: 0.852 local terms energy: -289.434010 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -68.483 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -73.298 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -994.066623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.066623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.466623 (E_RNA) where: Base-Base interactions energy: -534.745 where: short stacking energy: -224.060 Base-Backbone interact. energy: -0.313 local terms energy: -284.408888 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -69.497 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: -174.600 (S_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: 230 Temperature: 1.300000 Total energy: -967.123862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.123862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.923862 (E_RNA) where: Base-Base interactions energy: -554.191 where: short stacking energy: -235.239 Base-Backbone interact. energy: 0.131 local terms energy: -234.864112 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -958.728477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.728477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.528477 (E_RNA) where: Base-Base interactions energy: -525.168 where: short stacking energy: -228.135 Base-Backbone interact. energy: 0.506 local terms energy: -255.865784 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1395.209371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.209371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.209371 (E_RNA) where: Base-Base interactions energy: -826.199 where: short stacking energy: -368.331 Base-Backbone interact. energy: -0.202 local terms energy: -388.808188 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -68.312 flat angles C4'-P-C4' energy: -80.116 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -112.377 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1375.606120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.606120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.606120 (E_RNA) where: Base-Base interactions energy: -826.099 where: short stacking energy: -363.273 Base-Backbone interact. energy: -0.901 local terms energy: -368.606523 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1352.880853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.880853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.880853 (E_RNA) where: Base-Base interactions energy: -795.505 where: short stacking energy: -361.401 Base-Backbone interact. energy: -1.101 local terms energy: -376.274720 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -68.202 flat angles C4'-P-C4' energy: -78.432 flat angles P-C4'-P energy: -52.626 tors. eta vs tors. theta energy: -111.018 Dist. restrs. and SS energy: -180.000 (S_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: 231 Temperature: 1.050000 Total energy: -1256.008255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.008255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.808255 (E_RNA) where: Base-Base interactions energy: -744.970 where: short stacking energy: -309.554 Base-Backbone interact. energy: -0.981 local terms energy: -331.856981 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1228.339948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.339948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.939948 (E_RNA) where: Base-Base interactions energy: -717.626 where: short stacking energy: -301.844 Base-Backbone interact. energy: -0.473 local terms energy: -333.840908 where: bonds (distance) C4'-P energy: -69.726 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -68.028 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1225.425456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.425456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.225456 (E_RNA) where: Base-Base interactions energy: -722.819 where: short stacking energy: -303.416 Base-Backbone interact. energy: -0.945 local terms energy: -323.461496 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -62.236 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1079.514770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.514770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.714770 (E_RNA) where: Base-Base interactions energy: -650.237 where: short stacking energy: -269.087 Base-Backbone interact. energy: -0.117 local terms energy: -310.360468 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -84.668 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1029.031637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.031637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.631637 (E_RNA) where: Base-Base interactions energy: -561.327 where: short stacking energy: -233.833 Base-Backbone interact. energy: 0.430 local terms energy: -291.734392 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -978.891926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.891926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.691926 (E_RNA) where: Base-Base interactions energy: -524.178 where: short stacking energy: -221.522 Base-Backbone interact. energy: 6.961 local terms energy: -283.475000 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -960.270962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.270962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.670962 (E_RNA) where: Base-Base interactions energy: -514.762 where: short stacking energy: -218.037 Base-Backbone interact. energy: 1.036 local terms energy: -271.944220 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1398.964583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.964583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.764583 (E_RNA) where: Base-Base interactions energy: -832.981 where: short stacking energy: -365.644 Base-Backbone interact. energy: -0.486 local terms energy: -387.298006 where: bonds (distance) C4'-P energy: -78.275 bonds (distance) P-C4' energy: -69.058 flat angles C4'-P-C4' energy: -80.367 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -113.779 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1366.744925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.744925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.744925 (E_RNA) where: Base-Base interactions energy: -816.210 where: short stacking energy: -366.962 Base-Backbone interact. energy: -0.639 local terms energy: -369.895853 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -77.115 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -111.754 Dist. restrs. and SS energy: -180.000 (S_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: 232 Temperature: 1.000000 Total energy: -1329.405373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.405373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.405373 (E_RNA) where: Base-Base interactions energy: -807.427 where: short stacking energy: -342.618 Base-Backbone interact. energy: -0.633 local terms energy: -341.346249 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -52.630 tors. eta vs tors. theta energy: -107.322 Dist. restrs. and SS energy: -180.000 (S_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: 232 Temperature: 1.050000 Total energy: -1265.958457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.958457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.358457 (E_RNA) where: Base-Base interactions energy: -761.634 where: short stacking energy: -324.349 Base-Backbone interact. energy: 3.403 local terms energy: -333.127236 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -67.445 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -94.053 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1233.139989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.139989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.339989 (E_RNA) where: Base-Base interactions energy: -740.865 where: short stacking energy: -322.391 Base-Backbone interact. energy: 1.901 local terms energy: -321.376420 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -75.047 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -89.937 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1189.091998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.091998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.091998 (E_RNA) where: Base-Base interactions energy: -692.051 where: short stacking energy: -301.292 Base-Backbone interact. energy: -0.233 local terms energy: -316.808121 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -94.314 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1034.414584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.414584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.214584 (E_RNA) where: Base-Base interactions energy: -559.256 where: short stacking energy: -233.137 Base-Backbone interact. energy: -0.792 local terms energy: -296.166189 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1054.971637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.971637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.571637 (E_RNA) where: Base-Base interactions energy: -671.716 where: short stacking energy: -271.035 Base-Backbone interact. energy: 0.823 local terms energy: -270.678516 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -981.841746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.841746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.841746 (E_RNA) where: Base-Base interactions energy: -536.194 where: short stacking energy: -237.582 Base-Backbone interact. energy: -0.548 local terms energy: -274.100054 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -52.709 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -957.396878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.396878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.196878 (E_RNA) where: Base-Base interactions energy: -522.931 where: short stacking energy: -220.188 Base-Backbone interact. energy: -0.252 local terms energy: -256.014451 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -55.226 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1403.430306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.430306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.430306 (E_RNA) where: Base-Base interactions energy: -834.989 where: short stacking energy: -375.265 Base-Backbone interact. energy: -1.158 local terms energy: -387.284185 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -78.664 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -120.402 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1377.139978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.139978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.739978 (E_RNA) where: Base-Base interactions energy: -825.400 where: short stacking energy: -356.491 Base-Backbone interact. energy: -1.249 local terms energy: -374.091383 where: bonds (distance) C4'-P energy: -64.933 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -78.019 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -118.048 Dist. restrs. and SS energy: -176.400 (S_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: 233 Temperature: 1.000000 Total energy: -1326.844055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.844055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.444055 (E_RNA) where: Base-Base interactions energy: -794.650 where: short stacking energy: -352.255 Base-Backbone interact. energy: 0.153 local terms energy: -355.947482 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -73.288 flat angles C4'-P-C4' energy: -72.768 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -102.262 Dist. restrs. and SS energy: -176.400 (S_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: 233 Temperature: 1.050000 Total energy: -1284.618105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.618105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.418105 (E_RNA) where: Base-Base interactions energy: -764.965 where: short stacking energy: -338.283 Base-Backbone interact. energy: 0.279 local terms energy: -341.732210 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -69.547 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1240.918727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.918727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.918727 (E_RNA) where: Base-Base interactions energy: -741.297 where: short stacking energy: -323.555 Base-Backbone interact. energy: -0.871 local terms energy: -318.751018 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -86.394 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1158.299939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.299939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.099939 (E_RNA) where: Base-Base interactions energy: -654.782 where: short stacking energy: -282.212 Base-Backbone interact. energy: 0.598 local terms energy: -325.915993 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -56.155 tors. eta vs tors. theta energy: -75.092 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1046.497969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.497969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.097969 (E_RNA) where: Base-Base interactions energy: -568.671 where: short stacking energy: -243.098 Base-Backbone interact. energy: -0.138 local terms energy: -301.288664 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -61.067 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1038.145212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.145212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.545212 (E_RNA) where: Base-Base interactions energy: -633.722 where: short stacking energy: -260.696 Base-Backbone interact. energy: 0.862 local terms energy: -284.684771 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -991.221624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.221624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.021624 (E_RNA) where: Base-Base interactions energy: -544.766 where: short stacking energy: -229.930 Base-Backbone interact. energy: -0.932 local terms energy: -267.323549 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -960.358284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.358284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.758284 (E_RNA) where: Base-Base interactions energy: -528.811 where: short stacking energy: -243.160 Base-Backbone interact. energy: 1.197 local terms energy: -258.143547 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1404.956875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.956875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.956875 (E_RNA) where: Base-Base interactions energy: -847.922 where: short stacking energy: -375.685 Base-Backbone interact. energy: -0.114 local terms energy: -376.920119 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -79.656 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -115.946 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1365.366466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.366466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.366466 (E_RNA) where: Base-Base interactions energy: -829.515 where: short stacking energy: -373.401 Base-Backbone interact. energy: -0.207 local terms energy: -355.644551 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -114.548 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1358.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.184038 (E_RNA) where: Base-Base interactions energy: -810.540 where: short stacking energy: -342.952 Base-Backbone interact. energy: -0.503 local terms energy: -369.141083 where: bonds (distance) C4'-P energy: -62.523 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -58.260 tors. eta vs tors. theta energy: -104.695 Dist. restrs. and SS energy: -178.200 (S_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: 234 Temperature: 1.050000 Total energy: -1279.370940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.370940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.170940 (E_RNA) where: Base-Base interactions energy: -775.313 where: short stacking energy: -337.992 Base-Backbone interact. energy: 0.617 local terms energy: -326.475105 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -96.420 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1252.388656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.388656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.188656 (E_RNA) where: Base-Base interactions energy: -761.887 where: short stacking energy: -318.585 Base-Backbone interact. energy: -0.649 local terms energy: -311.652631 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -87.854 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1121.895739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.895739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.695739 (E_RNA) where: Base-Base interactions energy: -644.126 where: short stacking energy: -278.669 Base-Backbone interact. energy: 1.377 local terms energy: -300.946489 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -62.319 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1040.810207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.810207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.610207 (E_RNA) where: Base-Base interactions energy: -565.141 where: short stacking energy: -259.695 Base-Backbone interact. energy: 0.360 local terms energy: -297.829083 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -70.833 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1046.525491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.525491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.925491 (E_RNA) where: Base-Base interactions energy: -648.455 where: short stacking energy: -271.347 Base-Backbone interact. energy: 2.447 local terms energy: -279.917055 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -984.604267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.604267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.204267 (E_RNA) where: Base-Base interactions energy: -530.239 where: short stacking energy: -223.696 Base-Backbone interact. energy: 0.314 local terms energy: -278.279195 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -945.192214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.192214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.192214 (E_RNA) where: Base-Base interactions energy: -526.679 where: short stacking energy: -214.435 Base-Backbone interact. energy: -0.619 local terms energy: -246.893835 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1401.726408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.726408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.526408 (E_RNA) where: Base-Base interactions energy: -851.552 where: short stacking energy: -373.578 Base-Backbone interact. energy: -1.502 local terms energy: -370.473338 where: bonds (distance) C4'-P energy: -64.152 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -109.724 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1360.439901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.439901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.039901 (E_RNA) where: Base-Base interactions energy: -810.023 where: short stacking energy: -339.220 Base-Backbone interact. energy: -1.091 local terms energy: -372.925958 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -78.663 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -104.321 Dist. restrs. and SS energy: -176.400 (S_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: 235 Temperature: 1.000000 Total energy: -1335.170929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.170929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.970929 (E_RNA) where: Base-Base interactions energy: -799.698 where: short stacking energy: -359.954 Base-Backbone interact. energy: -1.931 local terms energy: -355.341227 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -66.621 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -107.653 Dist. restrs. and SS energy: -178.200 (S_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: 235 Temperature: 1.050000 Total energy: -1279.023962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.023962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.823962 (E_RNA) where: Base-Base interactions energy: -766.770 where: short stacking energy: -343.245 Base-Backbone interact. energy: -1.055 local terms energy: -332.999021 where: bonds (distance) C4'-P energy: -60.593 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -98.951 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1215.141668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.141668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.141668 (E_RNA) where: Base-Base interactions energy: -706.543 where: short stacking energy: -304.423 Base-Backbone interact. energy: -0.860 local terms energy: -327.738621 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -67.412 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -86.387 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1124.560966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.560966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.560966 (E_RNA) where: Base-Base interactions energy: -629.849 where: short stacking energy: -282.622 Base-Backbone interact. energy: -0.047 local terms energy: -314.665283 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -67.377 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -80.514 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1023.331021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.331021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.731021 (E_RNA) where: Base-Base interactions energy: -553.461 where: short stacking energy: -239.667 Base-Backbone interact. energy: -1.282 local terms energy: -293.988642 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1000.281346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.281346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.681346 (E_RNA) where: Base-Base interactions energy: -544.573 where: short stacking energy: -231.640 Base-Backbone interact. energy: 1.020 local terms energy: -282.128305 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -997.805585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.805585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.005585 (E_RNA) where: Base-Base interactions energy: -589.051 where: short stacking energy: -239.326 Base-Backbone interact. energy: 0.079 local terms energy: -290.032927 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -948.617370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.617370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.817370 (E_RNA) where: Base-Base interactions energy: -536.353 where: short stacking energy: -216.351 Base-Backbone interact. energy: -0.791 local terms energy: -238.673787 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1379.569678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.569678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.369678 (E_RNA) where: Base-Base interactions energy: -826.759 where: short stacking energy: -353.401 Base-Backbone interact. energy: 1.308 local terms energy: -375.919451 where: bonds (distance) C4'-P energy: -75.800 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -74.533 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -112.141 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1379.630467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.630467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.630467 (E_RNA) where: Base-Base interactions energy: -823.620 where: short stacking energy: -357.219 Base-Backbone interact. energy: -0.163 local terms energy: -375.847557 where: bonds (distance) C4'-P energy: -66.268 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -78.930 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -105.131 Dist. restrs. and SS energy: -180.000 (S_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: 236 Temperature: 1.000000 Total energy: -1365.810098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.810098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.810098 (E_RNA) where: Base-Base interactions energy: -816.143 where: short stacking energy: -367.964 Base-Backbone interact. energy: -0.862 local terms energy: -368.804368 where: bonds (distance) C4'-P energy: -73.289 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -116.164 Dist. restrs. and SS energy: -180.000 (S_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: 236 Temperature: 1.050000 Total energy: -1271.718044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.718044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.518044 (E_RNA) where: Base-Base interactions energy: -774.025 where: short stacking energy: -327.347 Base-Backbone interact. energy: 0.505 local terms energy: -319.998554 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -91.514 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1260.310204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.310204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.110204 (E_RNA) where: Base-Base interactions energy: -768.912 where: short stacking energy: -319.378 Base-Backbone interact. energy: -1.569 local terms energy: -311.629174 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -90.148 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1100.086942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.086942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.486942 (E_RNA) where: Base-Base interactions energy: -624.516 where: short stacking energy: -282.601 Base-Backbone interact. energy: -0.112 local terms energy: -300.859418 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1025.259276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.259276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.059276 (E_RNA) where: Base-Base interactions energy: -571.585 where: short stacking energy: -258.687 Base-Backbone interact. energy: 2.977 local terms energy: -278.451450 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -71.956 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1016.522294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.322294 (E_RNA) where: Base-Base interactions energy: -548.888 where: short stacking energy: -241.944 Base-Backbone interact. energy: 0.410 local terms energy: -289.844572 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -942.614564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.614564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.214564 (E_RNA) where: Base-Base interactions energy: -513.453 where: short stacking energy: -219.485 Base-Backbone interact. energy: -1.564 local terms energy: -260.197185 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -968.460301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.460301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.860301 (E_RNA) where: Base-Base interactions energy: -566.371 where: short stacking energy: -231.698 Base-Backbone interact. energy: -2.593 local terms energy: -278.896621 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1392.743179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.743179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.343179 (E_RNA) where: Base-Base interactions energy: -835.924 where: short stacking energy: -369.346 Base-Backbone interact. energy: -0.745 local terms energy: -379.673986 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -71.084 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -52.791 tors. eta vs tors. theta energy: -117.245 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1376.035850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.035850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.035850 (E_RNA) where: Base-Base interactions energy: -823.015 where: short stacking energy: -353.444 Base-Backbone interact. energy: 0.052 local terms energy: -373.073211 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -75.014 flat angles P-C4'-P energy: -53.918 tors. eta vs tors. theta energy: -114.973 Dist. restrs. and SS energy: -180.000 (S_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: 237 Temperature: 1.000000 Total energy: -1352.707049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.707049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.507049 (E_RNA) where: Base-Base interactions energy: -806.484 where: short stacking energy: -344.359 Base-Backbone interact. energy: -0.116 local terms energy: -367.906707 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -80.246 flat angles P-C4'-P energy: -55.755 tors. eta vs tors. theta energy: -104.346 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1270.462837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.462837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.062837 (E_RNA) where: Base-Base interactions energy: -759.433 where: short stacking energy: -326.489 Base-Backbone interact. energy: 0.425 local terms energy: -335.054231 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -72.813 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -93.156 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1245.016246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.016246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.016246 (E_RNA) where: Base-Base interactions energy: -730.746 where: short stacking energy: -299.607 Base-Backbone interact. energy: -1.173 local terms energy: -333.097410 where: bonds (distance) C4'-P energy: -65.695 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -76.951 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1076.064604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.064604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.264604 (E_RNA) where: Base-Base interactions energy: -596.459 where: short stacking energy: -263.680 Base-Backbone interact. energy: -2.573 local terms energy: -304.232690 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1045.243751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.243751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.243751 (E_RNA) where: Base-Base interactions energy: -577.471 where: short stacking energy: -256.859 Base-Backbone interact. energy: -0.334 local terms energy: -287.438462 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1019.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.133063 (E_RNA) where: Base-Base interactions energy: -557.070 where: short stacking energy: -227.546 Base-Backbone interact. energy: 1.399 local terms energy: -283.461903 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -71.865 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -981.796319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.796319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.396319 (E_RNA) where: Base-Base interactions energy: -527.550 where: short stacking energy: -221.947 Base-Backbone interact. energy: -1.559 local terms energy: -276.286850 where: bonds (distance) C4'-P energy: -56.734 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -923.571385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.771385 (E_RNA) where: Base-Base interactions energy: -574.492 where: short stacking energy: -234.655 Base-Backbone interact. energy: 0.595 local terms energy: -230.873998 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1383.450344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.450344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.050344 (E_RNA) where: Base-Base interactions energy: -812.096 where: short stacking energy: -366.536 Base-Backbone interact. energy: -0.460 local terms energy: -394.494712 where: bonds (distance) C4'-P energy: -73.000 bonds (distance) P-C4' energy: -69.150 flat angles C4'-P-C4' energy: -82.735 flat angles P-C4'-P energy: -58.128 tors. eta vs tors. theta energy: -111.482 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1380.966996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.966996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.766996 (E_RNA) where: Base-Base interactions energy: -829.180 where: short stacking energy: -370.060 Base-Backbone interact. energy: -2.514 local terms energy: -371.073191 where: bonds (distance) C4'-P energy: -67.366 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -114.117 Dist. restrs. and SS energy: -178.200 (S_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: 238 Temperature: 1.000000 Total energy: -1356.209965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.209965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.009965 (E_RNA) where: Base-Base interactions energy: -803.545 where: short stacking energy: -354.103 Base-Backbone interact. energy: 1.458 local terms energy: -375.922440 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -74.374 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -115.449 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1250.481893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.481893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.081893 (E_RNA) where: Base-Base interactions energy: -749.690 where: short stacking energy: -328.788 Base-Backbone interact. energy: 2.705 local terms energy: -327.096933 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -73.048 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -100.312 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1261.802264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.802264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.802264 (E_RNA) where: Base-Base interactions energy: -735.630 where: short stacking energy: -327.245 Base-Backbone interact. energy: 2.506 local terms energy: -348.678416 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -66.225 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -100.066 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1118.976790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.976790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.776790 (E_RNA) where: Base-Base interactions energy: -613.415 where: short stacking energy: -272.152 Base-Backbone interact. energy: -0.385 local terms energy: -326.977029 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -78.679 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -81.229 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1005.391304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.391304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.191304 (E_RNA) where: Base-Base interactions energy: -561.878 where: short stacking energy: -241.998 Base-Backbone interact. energy: 6.267 local terms energy: -271.580464 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1035.447618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.447618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.247618 (E_RNA) where: Base-Base interactions energy: -559.884 where: short stacking energy: -249.422 Base-Backbone interact. energy: -1.642 local terms energy: -295.722085 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -975.548519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.548519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.548519 (E_RNA) where: Base-Base interactions energy: -542.351 where: short stacking energy: -252.424 Base-Backbone interact. energy: -0.392 local terms energy: -261.804894 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -963.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.817450 (E_RNA) where: Base-Base interactions energy: -588.312 where: short stacking energy: -242.091 Base-Backbone interact. energy: -1.246 local terms energy: -253.259031 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1393.949424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.949424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.949424 (E_RNA) where: Base-Base interactions energy: -838.000 where: short stacking energy: -366.776 Base-Backbone interact. energy: -0.456 local terms energy: -375.493379 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -84.069 flat angles P-C4'-P energy: -59.318 tors. eta vs tors. theta energy: -112.844 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1372.164128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.164128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.964128 (E_RNA) where: Base-Base interactions energy: -826.375 where: short stacking energy: -349.254 Base-Backbone interact. energy: -0.215 local terms energy: -367.374843 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -52.315 tors. eta vs tors. theta energy: -110.383 Dist. restrs. and SS energy: -178.200 (S_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: 239 Temperature: 1.000000 Total energy: -1358.741707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.741707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.341707 (E_RNA) where: Base-Base interactions energy: -818.035 where: short stacking energy: -360.705 Base-Backbone interact. energy: -0.103 local terms energy: -364.203974 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -74.204 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -52.028 tors. eta vs tors. theta energy: -109.167 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1278.558473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.558473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.358473 (E_RNA) where: Base-Base interactions energy: -771.051 where: short stacking energy: -328.920 Base-Backbone interact. energy: -0.729 local terms energy: -328.579022 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -56.110 tors. eta vs tors. theta energy: -97.096 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1247.532568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.532568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.332568 (E_RNA) where: Base-Base interactions energy: -749.502 where: short stacking energy: -313.375 Base-Backbone interact. energy: -0.712 local terms energy: -319.118094 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -68.897 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -91.280 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1093.243423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.243423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.843423 (E_RNA) where: Base-Base interactions energy: -611.888 where: short stacking energy: -275.678 Base-Backbone interact. energy: -0.880 local terms energy: -304.075750 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: -176.400 (S_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: 239 Temperature: 1.200000 Total energy: -1019.867289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.867289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.867289 (E_RNA) where: Base-Base interactions energy: -574.487 where: short stacking energy: -257.923 Base-Backbone interact. energy: 0.828 local terms energy: -266.207392 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -70.036 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: -180.000 (S_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: 239 Temperature: 1.250000 Total energy: -993.585813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.585813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.985813 (E_RNA) where: Base-Base interactions energy: -535.295 where: short stacking energy: -219.538 Base-Backbone interact. energy: -0.757 local terms energy: -282.933376 where: bonds (distance) C4'-P energy: -64.829 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -976.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.400190 (E_RNA) where: Base-Base interactions energy: -541.245 where: short stacking energy: -223.823 Base-Backbone interact. energy: -0.785 local terms energy: -259.369844 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -57.202 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -969.312944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.312944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.712944 (E_RNA) where: Base-Base interactions energy: -587.949 where: short stacking energy: -243.981 Base-Backbone interact. energy: -0.075 local terms energy: -260.689167 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1405.767435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.767435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.767435 (E_RNA) where: Base-Base interactions energy: -845.063 where: short stacking energy: -366.471 Base-Backbone interact. energy: -0.750 local terms energy: -379.954904 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -73.303 flat angles C4'-P-C4' energy: -75.868 flat angles P-C4'-P energy: -50.862 tors. eta vs tors. theta energy: -113.114 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1392.713130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.713130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.313130 (E_RNA) where: Base-Base interactions energy: -838.754 where: short stacking energy: -364.390 Base-Backbone interact. energy: -0.152 local terms energy: -377.406681 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -80.661 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -112.741 Dist. restrs. and SS energy: -176.400 (S_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: 240 Temperature: 1.000000 Total energy: -1373.952731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.952731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.552731 (E_RNA) where: Base-Base interactions energy: -814.925 where: short stacking energy: -358.259 Base-Backbone interact. energy: 1.531 local terms energy: -384.158742 where: bonds (distance) C4'-P energy: -71.845 bonds (distance) P-C4' energy: -67.730 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -114.846 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1294.536309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.536309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.536309 (E_RNA) where: Base-Base interactions energy: -785.017 where: short stacking energy: -339.531 Base-Backbone interact. energy: -0.509 local terms energy: -329.010258 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -103.042 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1242.040984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.040984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.840984 (E_RNA) where: Base-Base interactions energy: -746.028 where: short stacking energy: -317.354 Base-Backbone interact. energy: 1.787 local terms energy: -319.600004 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -91.231 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1089.916571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.916571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.116571 (E_RNA) where: Base-Base interactions energy: -620.179 where: short stacking energy: -279.059 Base-Backbone interact. energy: -0.743 local terms energy: -296.194685 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -69.349 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -71.511 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1010.720087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.720087 (E_RNA) where: Base-Base interactions energy: -535.095 where: short stacking energy: -229.071 Base-Backbone interact. energy: -2.433 local terms energy: -293.191904 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -68.256 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1015.685827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.485827 (E_RNA) where: Base-Base interactions energy: -562.083 where: short stacking energy: -249.806 Base-Backbone interact. energy: 3.077 local terms energy: -278.480171 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -986.473015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.473015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.673015 (E_RNA) where: Base-Base interactions energy: -542.443 where: short stacking energy: -228.098 Base-Backbone interact. energy: -1.967 local terms energy: -269.262472 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -58.794 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -935.143511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.143511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.143511 (E_RNA) where: Base-Base interactions energy: -559.685 where: short stacking energy: -228.534 Base-Backbone interact. energy: 0.321 local terms energy: -267.779449 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1409.352244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.352244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.152244 (E_RNA) where: Base-Base interactions energy: -857.700 where: short stacking energy: -375.112 Base-Backbone interact. energy: -0.544 local terms energy: -372.907744 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -55.958 tors. eta vs tors. theta energy: -120.081 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1387.102705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.102705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.902705 (E_RNA) where: Base-Base interactions energy: -825.514 where: short stacking energy: -360.733 Base-Backbone interact. energy: -0.115 local terms energy: -383.273832 where: bonds (distance) C4'-P energy: -73.964 bonds (distance) P-C4' energy: -67.118 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -110.623 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1352.259219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.259219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.059219 (E_RNA) where: Base-Base interactions energy: -813.538 where: short stacking energy: -352.764 Base-Backbone interact. energy: -0.965 local terms energy: -359.555411 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -76.715 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -108.697 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1318.189296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.189296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.189296 (E_RNA) where: Base-Base interactions energy: -793.295 where: short stacking energy: -343.648 Base-Backbone interact. energy: -0.390 local terms energy: -344.503738 where: bonds (distance) C4'-P energy: -69.373 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -69.697 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -100.734 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1226.133626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.133626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.733626 (E_RNA) where: Base-Base interactions energy: -734.790 where: short stacking energy: -315.129 Base-Backbone interact. energy: 2.355 local terms energy: -317.298676 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -89.035 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1036.811159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.811159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.411159 (E_RNA) where: Base-Base interactions energy: -584.351 where: short stacking energy: -233.502 Base-Backbone interact. energy: -1.661 local terms energy: -274.398556 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1022.776895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.776895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.576895 (E_RNA) where: Base-Base interactions energy: -569.801 where: short stacking energy: -242.825 Base-Backbone interact. energy: -2.031 local terms energy: -272.744435 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1042.663714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.663714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.863714 (E_RNA) where: Base-Base interactions energy: -580.291 where: short stacking energy: -251.048 Base-Backbone interact. energy: 0.154 local terms energy: -289.726170 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -70.034 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -983.503115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.503115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.103115 (E_RNA) where: Base-Base interactions energy: -544.711 where: short stacking energy: -241.038 Base-Backbone interact. energy: -0.720 local terms energy: -261.672561 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -914.260055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.260055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.460055 (E_RNA) where: Base-Base interactions energy: -549.600 where: short stacking energy: -218.020 Base-Backbone interact. energy: -1.048 local terms energy: -244.812298 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1396.343002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.343002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.943002 (E_RNA) where: Base-Base interactions energy: -841.738 where: short stacking energy: -365.672 Base-Backbone interact. energy: -0.302 local terms energy: -377.903139 where: bonds (distance) C4'-P energy: -67.861 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -76.701 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -115.562 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1388.474403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.474403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.474403 (E_RNA) where: Base-Base interactions energy: -833.383 where: short stacking energy: -368.247 Base-Backbone interact. energy: -0.252 local terms energy: -374.839640 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -70.544 flat angles C4'-P-C4' energy: -76.522 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -110.154 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1317.549153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.549153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.149153 (E_RNA) where: Base-Base interactions energy: -785.336 where: short stacking energy: -367.876 Base-Backbone interact. energy: -0.072 local terms energy: -355.741951 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -62.742 flat angles C4'-P-C4' energy: -80.400 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -107.533 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1326.507402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.507402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.307402 (E_RNA) where: Base-Base interactions energy: -803.671 where: short stacking energy: -344.552 Base-Backbone interact. energy: -0.200 local terms energy: -344.435463 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -57.316 tors. eta vs tors. theta energy: -96.342 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1217.375573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.375573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.775573 (E_RNA) where: Base-Base interactions energy: -729.561 where: short stacking energy: -303.550 Base-Backbone interact. energy: -0.782 local terms energy: -312.432248 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -90.185 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1041.123958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.123958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.523958 (E_RNA) where: Base-Base interactions energy: -558.131 where: short stacking energy: -255.240 Base-Backbone interact. energy: -0.672 local terms energy: -307.721085 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -52.675 tors. eta vs tors. theta energy: -59.736 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1088.640569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.640569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.240569 (E_RNA) where: Base-Base interactions energy: -614.895 where: short stacking energy: -284.836 Base-Backbone interact. energy: 1.468 local terms energy: -298.813755 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -79.914 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1002.434054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.434054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.634054 (E_RNA) where: Base-Base interactions energy: -553.340 where: short stacking energy: -245.685 Base-Backbone interact. energy: 1.035 local terms energy: -277.329532 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -67.962 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -875.976272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.976272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.776272 (E_RNA) where: Base-Base interactions energy: -517.310 where: short stacking energy: -214.934 Base-Backbone interact. energy: 0.231 local terms energy: -243.697406 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -965.866339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.866339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.066339 (E_RNA) where: Base-Base interactions energy: -557.981 where: short stacking energy: -242.039 Base-Backbone interact. energy: 2.466 local terms energy: -237.551708 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1396.110028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.110028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.110028 (E_RNA) where: Base-Base interactions energy: -834.662 where: short stacking energy: -375.076 Base-Backbone interact. energy: -0.891 local terms energy: -380.557033 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -79.345 flat angles P-C4'-P energy: -59.257 tors. eta vs tors. theta energy: -111.468 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1363.255317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.255317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.055317 (E_RNA) where: Base-Base interactions energy: -814.895 where: short stacking energy: -363.974 Base-Backbone interact. energy: -0.798 local terms energy: -369.361861 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -60.035 tors. eta vs tors. theta energy: -114.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1295.839275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.839275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.839275 (E_RNA) where: Base-Base interactions energy: -771.672 where: short stacking energy: -332.430 Base-Backbone interact. energy: -1.508 local terms energy: -342.658860 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -70.157 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -97.840 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1297.434852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.434852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.234852 (E_RNA) where: Base-Base interactions energy: -769.824 where: short stacking energy: -329.069 Base-Backbone interact. energy: -0.431 local terms energy: -348.979373 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -70.368 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -102.519 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1236.747357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.747357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.747357 (E_RNA) where: Base-Base interactions energy: -719.824 where: short stacking energy: -316.835 Base-Backbone interact. energy: -0.308 local terms energy: -336.615126 where: bonds (distance) C4'-P energy: -62.861 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -94.885 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1093.316354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.316354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.316354 (E_RNA) where: Base-Base interactions energy: -598.023 where: short stacking energy: -269.867 Base-Backbone interact. energy: -0.792 local terms energy: -314.501645 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -72.161 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1024.139583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.139583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.739583 (E_RNA) where: Base-Base interactions energy: -559.105 where: short stacking energy: -256.411 Base-Backbone interact. energy: -1.161 local terms energy: -287.473559 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -988.669128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.669128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.469128 (E_RNA) where: Base-Base interactions energy: -548.242 where: short stacking energy: -238.872 Base-Backbone interact. energy: -1.017 local terms energy: -261.209296 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -888.531369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.531369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.131369 (E_RNA) where: Base-Base interactions energy: -531.273 where: short stacking energy: -229.512 Base-Backbone interact. energy: -1.089 local terms energy: -242.769649 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -955.839275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.839275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.439275 (E_RNA) where: Base-Base interactions energy: -529.528 where: short stacking energy: -207.363 Base-Backbone interact. energy: 0.067 local terms energy: -249.978440 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1391.846461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.846461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.646461 (E_RNA) where: Base-Base interactions energy: -838.548 where: short stacking energy: -373.063 Base-Backbone interact. energy: -0.161 local terms energy: -374.936891 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -74.649 flat angles C4'-P-C4' energy: -74.847 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -113.879 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1361.505105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.505105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.505105 (E_RNA) where: Base-Base interactions energy: -812.441 where: short stacking energy: -354.396 Base-Backbone interact. energy: 0.412 local terms energy: -369.475937 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -80.394 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -108.216 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1333.058052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.058052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.058052 (E_RNA) where: Base-Base interactions energy: -777.985 where: short stacking energy: -328.238 Base-Backbone interact. energy: -3.346 local terms energy: -371.726541 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -60.993 tors. eta vs tors. theta energy: -108.611 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1271.232853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.232853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.032853 (E_RNA) where: Base-Base interactions energy: -756.132 where: short stacking energy: -333.907 Base-Backbone interact. energy: 1.430 local terms energy: -338.331114 where: bonds (distance) C4'-P energy: -65.969 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -97.035 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1172.225023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.225023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.625023 (E_RNA) where: Base-Base interactions energy: -679.467 where: short stacking energy: -298.597 Base-Backbone interact. energy: 0.422 local terms energy: -318.580524 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -48.049 tors. eta vs tors. theta energy: -87.969 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1045.696011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.696011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.296011 (E_RNA) where: Base-Base interactions energy: -587.583 where: short stacking energy: -264.291 Base-Backbone interact. energy: -0.035 local terms energy: -281.677835 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1012.047863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.047863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.847863 (E_RNA) where: Base-Base interactions energy: -559.020 where: short stacking energy: -243.028 Base-Backbone interact. energy: -1.170 local terms energy: -273.658525 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -996.848538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.848538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.648538 (E_RNA) where: Base-Base interactions energy: -552.800 where: short stacking energy: -244.970 Base-Backbone interact. energy: 2.585 local terms energy: -268.433377 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -983.438067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.438067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.038067 (E_RNA) where: Base-Base interactions energy: -533.677 where: short stacking energy: -213.362 Base-Backbone interact. energy: 1.013 local terms energy: -274.374454 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -907.964367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.964367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.364367 (E_RNA) where: Base-Base interactions energy: -551.687 where: short stacking energy: -221.524 Base-Backbone interact. energy: -2.146 local terms energy: -242.531248 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1390.208624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.208624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.208624 (E_RNA) where: Base-Base interactions energy: -829.050 where: short stacking energy: -368.018 Base-Backbone interact. energy: -0.158 local terms energy: -381.000782 where: bonds (distance) C4'-P energy: -65.216 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -53.934 tors. eta vs tors. theta energy: -115.330 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1368.567649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.567649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.367649 (E_RNA) where: Base-Base interactions energy: -814.647 where: short stacking energy: -368.161 Base-Backbone interact. energy: -0.373 local terms energy: -375.347367 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -84.628 flat angles P-C4'-P energy: -57.880 tors. eta vs tors. theta energy: -110.533 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1323.790022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.790022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.790022 (E_RNA) where: Base-Base interactions energy: -800.875 where: short stacking energy: -349.806 Base-Backbone interact. energy: -0.268 local terms energy: -342.647044 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -108.968 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1297.760216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.760216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.760216 (E_RNA) where: Base-Base interactions energy: -777.121 where: short stacking energy: -326.991 Base-Backbone interact. energy: -0.591 local terms energy: -340.048191 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -70.955 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -101.033 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1187.825243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.825243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.625243 (E_RNA) where: Base-Base interactions energy: -692.768 where: short stacking energy: -301.343 Base-Backbone interact. energy: -1.068 local terms energy: -315.788373 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -69.980 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -89.726 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1044.801571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.801571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.401571 (E_RNA) where: Base-Base interactions energy: -591.587 where: short stacking energy: -258.864 Base-Backbone interact. energy: -1.168 local terms energy: -275.646586 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1012.609867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.609867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.009867 (E_RNA) where: Base-Base interactions energy: -578.699 where: short stacking energy: -250.410 Base-Backbone interact. energy: -0.575 local terms energy: -258.735432 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1004.776914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.776914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.376914 (E_RNA) where: Base-Base interactions energy: -570.983 where: short stacking energy: -251.839 Base-Backbone interact. energy: -1.248 local terms energy: -256.145765 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -990.220886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.220886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.020886 (E_RNA) where: Base-Base interactions energy: -552.061 where: short stacking energy: -246.260 Base-Backbone interact. energy: -0.608 local terms energy: -259.351932 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -873.839705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.839705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.039705 (E_RNA) where: Base-Base interactions energy: -516.074 where: short stacking energy: -208.773 Base-Backbone interact. energy: -1.939 local terms energy: -255.026406 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1404.704670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.704670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.504670 (E_RNA) where: Base-Base interactions energy: -837.792 where: short stacking energy: -373.333 Base-Backbone interact. energy: -0.227 local terms energy: -388.486058 where: bonds (distance) C4'-P energy: -70.364 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -77.189 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -118.454 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1372.852712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.852712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.652712 (E_RNA) where: Base-Base interactions energy: -826.044 where: short stacking energy: -373.145 Base-Backbone interact. energy: -0.216 local terms energy: -368.392580 where: bonds (distance) C4'-P energy: -63.491 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -76.287 flat angles P-C4'-P energy: -55.688 tors. eta vs tors. theta energy: -116.211 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1312.735443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.735443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.335443 (E_RNA) where: Base-Base interactions energy: -785.060 where: short stacking energy: -345.494 Base-Backbone interact. energy: -0.374 local terms energy: -350.901299 where: bonds (distance) C4'-P energy: -65.251 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -102.124 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1316.750317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.750317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.550317 (E_RNA) where: Base-Base interactions energy: -774.545 where: short stacking energy: -340.871 Base-Backbone interact. energy: -0.922 local terms energy: -363.083003 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -70.525 flat angles C4'-P-C4' energy: -75.057 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -104.000 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1194.500175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.500175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.900175 (E_RNA) where: Base-Base interactions energy: -690.801 where: short stacking energy: -296.783 Base-Backbone interact. energy: -0.509 local terms energy: -328.590528 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -72.239 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -87.356 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1034.566889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.566889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.366889 (E_RNA) where: Base-Base interactions energy: -563.517 where: short stacking energy: -234.053 Base-Backbone interact. energy: -1.147 local terms energy: -291.702965 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -68.471 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1043.689965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.689965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.289965 (E_RNA) where: Base-Base interactions energy: -597.035 where: short stacking energy: -248.203 Base-Backbone interact. energy: 1.238 local terms energy: -271.493405 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1014.346374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.346374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.146374 (E_RNA) where: Base-Base interactions energy: -565.893 where: short stacking energy: -242.143 Base-Backbone interact. energy: -0.869 local terms energy: -269.384286 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -64.262 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -978.790035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.790035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.190035 (E_RNA) where: Base-Base interactions energy: -513.565 where: short stacking energy: -228.409 Base-Backbone interact. energy: -0.650 local terms energy: -289.975596 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -966.214115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.214115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.614115 (E_RNA) where: Base-Base interactions energy: -586.612 where: short stacking energy: -236.269 Base-Backbone interact. energy: -0.150 local terms energy: -267.852012 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1428.997551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.997551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.997551 (E_RNA) where: Base-Base interactions energy: -836.038 where: short stacking energy: -368.049 Base-Backbone interact. energy: -0.228 local terms energy: -412.731369 where: bonds (distance) C4'-P energy: -73.261 bonds (distance) P-C4' energy: -77.317 flat angles C4'-P-C4' energy: -84.040 flat angles P-C4'-P energy: -59.587 tors. eta vs tors. theta energy: -118.527 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1358.894897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.894897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.894897 (E_RNA) where: Base-Base interactions energy: -812.967 where: short stacking energy: -352.753 Base-Backbone interact. energy: -0.152 local terms energy: -365.776440 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -68.954 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1333.975930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.975930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.975930 (E_RNA) where: Base-Base interactions energy: -791.302 where: short stacking energy: -336.752 Base-Backbone interact. energy: 0.374 local terms energy: -363.048045 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -77.679 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -102.578 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1303.741598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.741598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.341598 (E_RNA) where: Base-Base interactions energy: -762.858 where: short stacking energy: -340.617 Base-Backbone interact. energy: -0.349 local terms energy: -364.133882 where: bonds (distance) C4'-P energy: -68.296 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -105.233 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1178.583001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.583001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.383001 (E_RNA) where: Base-Base interactions energy: -686.964 where: short stacking energy: -299.888 Base-Backbone interact. energy: -0.717 local terms energy: -312.702036 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1081.285695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.285695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.685695 (E_RNA) where: Base-Base interactions energy: -601.899 where: short stacking energy: -248.706 Base-Backbone interact. energy: -1.868 local terms energy: -302.918664 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -68.253 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1045.269559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.269559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.069559 (E_RNA) where: Base-Base interactions energy: -595.631 where: short stacking energy: -265.850 Base-Backbone interact. energy: -0.186 local terms energy: -271.252988 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -71.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -991.709233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.709233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.109233 (E_RNA) where: Base-Base interactions energy: -530.284 where: short stacking energy: -237.662 Base-Backbone interact. energy: -0.615 local terms energy: -286.209691 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -63.495 flat angles C4'-P-C4' energy: -65.814 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -968.098878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.098878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.898878 (E_RNA) where: Base-Base interactions energy: -544.521 where: short stacking energy: -220.791 Base-Backbone interact. energy: -1.301 local terms energy: -244.076910 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -916.422907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.422907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.022907 (E_RNA) where: Base-Base interactions energy: -526.134 where: short stacking energy: -219.982 Base-Backbone interact. energy: -2.070 local terms energy: -265.818623 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -69.436 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1400.800992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.800992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.600992 (E_RNA) where: Base-Base interactions energy: -833.114 where: short stacking energy: -369.053 Base-Backbone interact. energy: -0.165 local terms energy: -389.322008 where: bonds (distance) C4'-P energy: -61.866 bonds (distance) P-C4' energy: -71.309 flat angles C4'-P-C4' energy: -83.419 flat angles P-C4'-P energy: -59.609 tors. eta vs tors. theta energy: -113.119 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1360.937917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.937917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.537917 (E_RNA) where: Base-Base interactions energy: -808.526 where: short stacking energy: -368.410 Base-Backbone interact. energy: -0.267 local terms energy: -375.745199 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -59.398 tors. eta vs tors. theta energy: -113.134 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1337.404120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.404120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.004120 (E_RNA) where: Base-Base interactions energy: -782.358 where: short stacking energy: -351.384 Base-Backbone interact. energy: -0.727 local terms energy: -377.918616 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -65.460 flat angles C4'-P-C4' energy: -78.687 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -107.766 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1304.518179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.518179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.518179 (E_RNA) where: Base-Base interactions energy: -775.546 where: short stacking energy: -326.555 Base-Backbone interact. energy: -0.956 local terms energy: -348.017118 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -71.459 flat angles C4'-P-C4' energy: -69.573 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -97.410 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1203.288579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.888579 (E_RNA) where: Base-Base interactions energy: -697.098 where: short stacking energy: -317.373 Base-Backbone interact. energy: -0.186 local terms energy: -329.604216 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -74.498 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -95.770 Dist. restrs. and SS energy: -176.400 (S_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: 248 Temperature: 1.150000 Total energy: -1097.573470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.573470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.373470 (E_RNA) where: Base-Base interactions energy: -615.080 where: short stacking energy: -267.109 Base-Backbone interact. energy: -0.698 local terms energy: -303.595867 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1032.681633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.681633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.481633 (E_RNA) where: Base-Base interactions energy: -568.780 where: short stacking energy: -239.577 Base-Backbone interact. energy: 2.800 local terms energy: -288.501642 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1014.599568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.599568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.199568 (E_RNA) where: Base-Base interactions energy: -560.169 where: short stacking energy: -234.382 Base-Backbone interact. energy: -1.657 local terms energy: -276.372895 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -982.031721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.031721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.631721 (E_RNA) where: Base-Base interactions energy: -528.643 where: short stacking energy: -230.974 Base-Backbone interact. energy: -2.525 local terms energy: -274.463102 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -878.977169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.977169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.377169 (E_RNA) where: Base-Base interactions energy: -510.667 where: short stacking energy: -207.317 Base-Backbone interact. energy: -1.091 local terms energy: -246.618503 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1414.757978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.757978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.757978 (E_RNA) where: Base-Base interactions energy: -839.458 where: short stacking energy: -371.596 Base-Backbone interact. energy: -0.839 local terms energy: -394.460245 where: bonds (distance) C4'-P energy: -74.376 bonds (distance) P-C4' energy: -69.959 flat angles C4'-P-C4' energy: -78.475 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -113.488 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1363.680680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.680680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.680680 (E_RNA) where: Base-Base interactions energy: -807.262 where: short stacking energy: -353.590 Base-Backbone interact. energy: -0.232 local terms energy: -376.186013 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -74.344 flat angles C4'-P-C4' energy: -78.270 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -109.128 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1300.551597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.151597 (E_RNA) where: Base-Base interactions energy: -780.116 where: short stacking energy: -336.331 Base-Backbone interact. energy: -0.978 local terms energy: -343.058028 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -95.922 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1323.049109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.049109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.649109 (E_RNA) where: Base-Base interactions energy: -765.250 where: short stacking energy: -341.950 Base-Backbone interact. energy: -1.077 local terms energy: -380.321860 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -79.939 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -106.908 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1183.194351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.194351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.394351 (E_RNA) where: Base-Base interactions energy: -671.967 where: short stacking energy: -298.493 Base-Backbone interact. energy: -1.103 local terms energy: -337.324288 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -69.358 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1051.592439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.592439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.392439 (E_RNA) where: Base-Base interactions energy: -571.694 where: short stacking energy: -251.040 Base-Backbone interact. energy: -0.503 local terms energy: -301.195563 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1047.308777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.308777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.908777 (E_RNA) where: Base-Base interactions energy: -603.962 where: short stacking energy: -254.745 Base-Backbone interact. energy: -0.741 local terms energy: -266.205563 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1039.706544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.706544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.706544 (E_RNA) where: Base-Base interactions energy: -571.911 where: short stacking energy: -252.586 Base-Backbone interact. energy: -1.369 local terms energy: -295.426272 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -978.772607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.772607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.572607 (E_RNA) where: Base-Base interactions energy: -527.664 where: short stacking energy: -225.295 Base-Backbone interact. energy: -1.717 local terms energy: -271.191775 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -867.089490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.089490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.689490 (E_RNA) where: Base-Base interactions energy: -498.948 where: short stacking energy: -201.131 Base-Backbone interact. energy: 0.530 local terms energy: -246.271778 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1405.477385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.477385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.277385 (E_RNA) where: Base-Base interactions energy: -836.443 where: short stacking energy: -368.615 Base-Backbone interact. energy: -0.181 local terms energy: -390.653948 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -69.601 flat angles C4'-P-C4' energy: -82.788 flat angles P-C4'-P energy: -60.181 tors. eta vs tors. theta energy: -119.078 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1329.843348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.843348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.843348 (E_RNA) where: Base-Base interactions energy: -786.377 where: short stacking energy: -339.796 Base-Backbone interact. energy: -0.275 local terms energy: -363.190872 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -73.703 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -107.699 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1329.032260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.032260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.232260 (E_RNA) where: Base-Base interactions energy: -792.839 where: short stacking energy: -327.875 Base-Backbone interact. energy: -0.400 local terms energy: -362.992763 where: bonds (distance) C4'-P energy: -68.466 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -104.904 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1281.037639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.037639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.037639 (E_RNA) where: Base-Base interactions energy: -763.926 where: short stacking energy: -313.544 Base-Backbone interact. energy: -0.270 local terms energy: -336.841877 where: bonds (distance) C4'-P energy: -62.071 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -50.552 tors. eta vs tors. theta energy: -89.963 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1185.208049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.208049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.008049 (E_RNA) where: Base-Base interactions energy: -686.095 where: short stacking energy: -322.769 Base-Backbone interact. energy: -0.439 local terms energy: -320.473672 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -90.603 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1037.482346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.482346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.882346 (E_RNA) where: Base-Base interactions energy: -555.525 where: short stacking energy: -247.639 Base-Backbone interact. energy: -2.327 local terms energy: -305.030713 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1036.246282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.246282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.646282 (E_RNA) where: Base-Base interactions energy: -592.164 where: short stacking energy: -256.800 Base-Backbone interact. energy: -0.613 local terms energy: -268.868683 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1008.877164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.877164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.277164 (E_RNA) where: Base-Base interactions energy: -559.911 where: short stacking energy: -228.341 Base-Backbone interact. energy: -0.967 local terms energy: -273.398428 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -71.190 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -993.187764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.187764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.787764 (E_RNA) where: Base-Base interactions energy: -534.929 where: short stacking energy: -230.325 Base-Backbone interact. energy: 4.819 local terms energy: -286.678226 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -798.822840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.822840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.822840 (E_RNA) where: Base-Base interactions energy: -472.047 where: short stacking energy: -174.393 Base-Backbone interact. energy: 0.032 local terms energy: -218.807633 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1396.581085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.581085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.381085 (E_RNA) where: Base-Base interactions energy: -839.571 where: short stacking energy: -368.286 Base-Backbone interact. energy: 2.501 local terms energy: -381.310893 where: bonds (distance) C4'-P energy: -65.567 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -76.573 flat angles P-C4'-P energy: -58.811 tors. eta vs tors. theta energy: -114.436 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1343.971299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.971299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.771299 (E_RNA) where: Base-Base interactions energy: -796.411 where: short stacking energy: -361.638 Base-Backbone interact. energy: -0.086 local terms energy: -369.274512 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -76.090 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -113.599 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1328.219736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.219736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.019736 (E_RNA) where: Base-Base interactions energy: -798.145 where: short stacking energy: -332.215 Base-Backbone interact. energy: 1.085 local terms energy: -352.959452 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -77.307 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -97.662 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1325.734625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.734625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.734625 (E_RNA) where: Base-Base interactions energy: -794.560 where: short stacking energy: -352.537 Base-Backbone interact. energy: -0.106 local terms energy: -351.068765 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -52.225 tors. eta vs tors. theta energy: -111.530 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1168.134029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.134029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.734029 (E_RNA) where: Base-Base interactions energy: -665.419 where: short stacking energy: -294.404 Base-Backbone interact. energy: -0.801 local terms energy: -325.514401 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -75.538 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -86.016 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1092.881966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.881966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.281966 (E_RNA) where: Base-Base interactions energy: -594.727 where: short stacking energy: -268.472 Base-Backbone interact. energy: -1.166 local terms energy: -322.388823 where: bonds (distance) C4'-P energy: -62.626 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -51.036 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: -174.600 (S_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: 251 Temperature: 1.200000 Total energy: -1034.641749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.641749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.441749 (E_RNA) where: Base-Base interactions energy: -564.429 where: short stacking energy: -254.643 Base-Backbone interact. energy: -1.050 local terms energy: -290.962636 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1009.598447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.598447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.198447 (E_RNA) where: Base-Base interactions energy: -555.087 where: short stacking energy: -232.775 Base-Backbone interact. energy: -1.449 local terms energy: -276.662684 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -68.530 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -991.864096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.864096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.664096 (E_RNA) where: Base-Base interactions energy: -573.487 where: short stacking energy: -251.470 Base-Backbone interact. energy: -0.696 local terms energy: -248.481126 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -65.178 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -794.450859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.450859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.250859 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -181.611 Base-Backbone interact. energy: -1.841 local terms energy: -248.750491 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1367.550998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.550998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.350998 (E_RNA) where: Base-Base interactions energy: -827.939 where: short stacking energy: -357.346 Base-Backbone interact. energy: -0.330 local terms energy: -361.082610 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -69.305 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -103.599 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1357.273811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.273811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.073811 (E_RNA) where: Base-Base interactions energy: -809.829 where: short stacking energy: -346.689 Base-Backbone interact. energy: 0.824 local terms energy: -370.069480 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -78.526 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -109.098 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1327.175691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.175691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.175691 (E_RNA) where: Base-Base interactions energy: -776.344 where: short stacking energy: -341.936 Base-Backbone interact. energy: -0.191 local terms energy: -370.641292 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -72.293 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -107.386 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1318.970200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.970200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.970200 (E_RNA) where: Base-Base interactions energy: -798.724 where: short stacking energy: -343.829 Base-Backbone interact. energy: 1.168 local terms energy: -341.414480 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -72.789 flat angles P-C4'-P energy: -48.409 tors. eta vs tors. theta energy: -100.544 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1164.326885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.326885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.326885 (E_RNA) where: Base-Base interactions energy: -657.858 where: short stacking energy: -280.810 Base-Backbone interact. energy: -1.305 local terms energy: -325.163518 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -75.828 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1054.869241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.869241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.869241 (E_RNA) where: Base-Base interactions energy: -588.046 where: short stacking energy: -267.681 Base-Backbone interact. energy: -0.805 local terms energy: -286.018768 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1020.033812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.033812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.433812 (E_RNA) where: Base-Base interactions energy: -563.083 where: short stacking energy: -234.740 Base-Backbone interact. energy: -0.939 local terms energy: -281.412119 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -71.485 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1020.887936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.887936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.887936 (E_RNA) where: Base-Base interactions energy: -574.733 where: short stacking energy: -246.977 Base-Backbone interact. energy: -0.923 local terms energy: -274.231874 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1000.379803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.379803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.979803 (E_RNA) where: Base-Base interactions energy: -562.989 where: short stacking energy: -226.053 Base-Backbone interact. energy: 6.585 local terms energy: -267.575306 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -66.927 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -797.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.677352 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -196.010 Base-Backbone interact. energy: -0.813 local terms energy: -232.220667 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: -118.800 (S_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: 253 Temperature: 0.900000 Total energy: -1375.010628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.010628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.810628 (E_RNA) where: Base-Base interactions energy: -799.420 where: short stacking energy: -365.902 Base-Backbone interact. energy: -0.226 local terms energy: -397.164395 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -73.455 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -60.091 tors. eta vs tors. theta energy: -121.643 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1369.971432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.971432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.771432 (E_RNA) where: Base-Base interactions energy: -816.149 where: short stacking energy: -370.528 Base-Backbone interact. energy: -1.785 local terms energy: -373.837215 where: bonds (distance) C4'-P energy: -67.167 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -74.652 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -112.156 Dist. restrs. and SS energy: -178.200 (S_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: 253 Temperature: 1.000000 Total energy: -1346.844760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.844760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.644760 (E_RNA) where: Base-Base interactions energy: -798.351 where: short stacking energy: -345.740 Base-Backbone interact. energy: -0.116 local terms energy: -370.177966 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -75.554 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -114.256 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1271.132676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.132676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.932676 (E_RNA) where: Base-Base interactions energy: -763.578 where: short stacking energy: -308.233 Base-Backbone interact. energy: -0.652 local terms energy: -328.702434 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -91.720 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1156.607555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.607555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.607555 (E_RNA) where: Base-Base interactions energy: -658.939 where: short stacking energy: -291.645 Base-Backbone interact. energy: -1.411 local terms energy: -316.257638 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -70.702 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1080.546200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.546200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.146200 (E_RNA) where: Base-Base interactions energy: -576.109 where: short stacking energy: -247.693 Base-Backbone interact. energy: -0.427 local terms energy: -327.610127 where: bonds (distance) C4'-P energy: -71.794 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1015.496438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.496438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.896438 (E_RNA) where: Base-Base interactions energy: -567.203 where: short stacking energy: -241.938 Base-Backbone interact. energy: -0.083 local terms energy: -273.610712 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -59.555 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1035.570413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.570413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.570413 (E_RNA) where: Base-Base interactions energy: -554.524 where: short stacking energy: -243.941 Base-Backbone interact. energy: -0.896 local terms energy: -300.150904 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1041.576770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.576770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.576770 (E_RNA) where: Base-Base interactions energy: -594.280 where: short stacking energy: -249.456 Base-Backbone interact. energy: 2.942 local terms energy: -279.238277 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -58.409 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -801.099933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.099933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.299933 (E_RNA) where: Base-Base interactions energy: -463.545 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.984 local terms energy: -217.770751 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: -118.800 (S_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: 254 Temperature: 0.900000 Total energy: -1393.805025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.805025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.605025 (E_RNA) where: Base-Base interactions energy: -835.254 where: short stacking energy: -374.597 Base-Backbone interact. energy: -0.695 local terms energy: -379.655394 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -79.799 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -118.071 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1372.435467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.435467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.435467 (E_RNA) where: Base-Base interactions energy: -830.732 where: short stacking energy: -361.620 Base-Backbone interact. energy: 0.385 local terms energy: -362.088336 where: bonds (distance) C4'-P energy: -71.168 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -81.187 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -109.104 Dist. restrs. and SS energy: -180.000 (S_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: 254 Temperature: 1.000000 Total energy: -1362.327723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.327723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.127723 (E_RNA) where: Base-Base interactions energy: -803.988 where: short stacking energy: -356.959 Base-Backbone interact. energy: -0.275 local terms energy: -379.865129 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -55.849 tors. eta vs tors. theta energy: -113.408 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1276.469856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.469856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.469856 (E_RNA) where: Base-Base interactions energy: -770.465 where: short stacking energy: -344.534 Base-Backbone interact. energy: 0.329 local terms energy: -326.334163 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -101.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1168.223483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.223483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.623483 (E_RNA) where: Base-Base interactions energy: -678.120 where: short stacking energy: -292.079 Base-Backbone interact. energy: -0.919 local terms energy: -314.584243 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -80.085 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1121.347172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.347172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.947172 (E_RNA) where: Base-Base interactions energy: -647.271 where: short stacking energy: -283.489 Base-Backbone interact. energy: -1.378 local terms energy: -296.298393 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: -176.400 (S_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: 254 Temperature: 1.200000 Total energy: -1027.619363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.619363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.619363 (E_RNA) where: Base-Base interactions energy: -570.846 where: short stacking energy: -241.557 Base-Backbone interact. energy: -0.279 local terms energy: -276.494106 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -65.528 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -180.000 (S_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: 254 Temperature: 1.250000 Total energy: -1026.285084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.285084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.885084 (E_RNA) where: Base-Base interactions energy: -567.791 where: short stacking energy: -250.205 Base-Backbone interact. energy: 5.004 local terms energy: -287.097627 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -68.458 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1057.732985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.732985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.332985 (E_RNA) where: Base-Base interactions energy: -593.266 where: short stacking energy: -245.457 Base-Backbone interact. energy: -0.906 local terms energy: -287.160412 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -784.714957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.714957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.714957 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -182.704 Base-Backbone interact. energy: 1.348 local terms energy: -226.102910 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: -117.000 (S_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: 255 Temperature: 0.900000 Total energy: -1379.962392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.962392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.962392 (E_RNA) where: Base-Base interactions energy: -816.028 where: short stacking energy: -366.943 Base-Backbone interact. energy: -1.619 local terms energy: -382.314925 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -69.870 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -57.203 tors. eta vs tors. theta energy: -115.361 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1367.139285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.139285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.939285 (E_RNA) where: Base-Base interactions energy: -837.204 where: short stacking energy: -362.004 Base-Backbone interact. energy: -0.255 local terms energy: -351.479403 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -108.739 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1360.988024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.988024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.788024 (E_RNA) where: Base-Base interactions energy: -819.370 where: short stacking energy: -361.140 Base-Backbone interact. energy: -0.488 local terms energy: -362.929271 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -78.448 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -107.609 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1290.385627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.385627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.185627 (E_RNA) where: Base-Base interactions energy: -762.150 where: short stacking energy: -333.663 Base-Backbone interact. energy: 0.738 local terms energy: -350.773117 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -99.895 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1209.251270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.251270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.851270 (E_RNA) where: Base-Base interactions energy: -699.170 where: short stacking energy: -318.465 Base-Backbone interact. energy: -0.685 local terms energy: -332.995903 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -54.622 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1056.166947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.166947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.966947 (E_RNA) where: Base-Base interactions energy: -585.405 where: short stacking energy: -262.622 Base-Backbone interact. energy: -1.045 local terms energy: -291.517362 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1088.532791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.532791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.332791 (E_RNA) where: Base-Base interactions energy: -599.788 where: short stacking energy: -273.658 Base-Backbone interact. energy: -1.258 local terms energy: -309.286817 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -77.624 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1032.538761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.538761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.138761 (E_RNA) where: Base-Base interactions energy: -589.955 where: short stacking energy: -251.432 Base-Backbone interact. energy: -0.836 local terms energy: -265.347970 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -984.844438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.844438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.244438 (E_RNA) where: Base-Base interactions energy: -534.900 where: short stacking energy: -232.781 Base-Backbone interact. energy: 1.034 local terms energy: -276.377882 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -779.382734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.382734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.582734 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -169.918 Base-Backbone interact. energy: -2.423 local terms energy: -209.077106 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: -127.800 (S_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: 256 Temperature: 0.900000 Total energy: -1382.443503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.443503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.443503 (E_RNA) where: Base-Base interactions energy: -824.124 where: short stacking energy: -368.902 Base-Backbone interact. energy: -1.044 local terms energy: -377.275295 where: bonds (distance) C4'-P energy: -70.825 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -121.243 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1374.336653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.336653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.136653 (E_RNA) where: Base-Base interactions energy: -819.392 where: short stacking energy: -360.677 Base-Backbone interact. energy: 0.519 local terms energy: -377.263988 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -79.657 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -115.787 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1364.694401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.694401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.894401 (E_RNA) where: Base-Base interactions energy: -837.447 where: short stacking energy: -361.998 Base-Backbone interact. energy: -1.291 local terms energy: -353.156703 where: bonds (distance) C4'-P energy: -66.869 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -112.238 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1260.996591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.996591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.996591 (E_RNA) where: Base-Base interactions energy: -740.105 where: short stacking energy: -313.577 Base-Backbone interact. energy: 0.247 local terms energy: -341.138924 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -70.357 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -94.826 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1170.271915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.271915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.071915 (E_RNA) where: Base-Base interactions energy: -678.956 where: short stacking energy: -306.251 Base-Backbone interact. energy: -0.694 local terms energy: -312.421125 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -65.903 flat angles C4'-P-C4' energy: -65.808 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -90.857 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1053.327185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.127185 (E_RNA) where: Base-Base interactions energy: -589.553 where: short stacking energy: -276.346 Base-Backbone interact. energy: -1.555 local terms energy: -284.018637 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -74.566 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -69.338 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1056.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.024262 (E_RNA) where: Base-Base interactions energy: -611.048 where: short stacking energy: -265.263 Base-Backbone interact. energy: -0.461 local terms energy: -266.515555 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1034.896140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.896140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.896140 (E_RNA) where: Base-Base interactions energy: -587.364 where: short stacking energy: -255.177 Base-Backbone interact. energy: -0.172 local terms energy: -267.359976 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -990.123562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.123562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.923562 (E_RNA) where: Base-Base interactions energy: -531.746 where: short stacking energy: -222.930 Base-Backbone interact. energy: -1.201 local terms energy: -278.977118 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -777.266895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.266895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.666895 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -185.201 Base-Backbone interact. energy: 2.193 local terms energy: -225.376338 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -64.573 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: -120.600 (S_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: 257 Temperature: 0.900000 Total energy: -1378.831509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.831509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.831509 (E_RNA) where: Base-Base interactions energy: -821.405 where: short stacking energy: -368.863 Base-Backbone interact. energy: -0.404 local terms energy: -377.021720 where: bonds (distance) C4'-P energy: -64.279 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -78.283 flat angles P-C4'-P energy: -51.136 tors. eta vs tors. theta energy: -115.483 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1384.330106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.330106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.330106 (E_RNA) where: Base-Base interactions energy: -825.089 where: short stacking energy: -371.805 Base-Backbone interact. energy: -0.051 local terms energy: -379.190078 where: bonds (distance) C4'-P energy: -70.065 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -55.685 tors. eta vs tors. theta energy: -116.039 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1325.678223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.678223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.278223 (E_RNA) where: Base-Base interactions energy: -810.619 where: short stacking energy: -358.231 Base-Backbone interact. energy: 0.001 local terms energy: -338.660491 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -108.762 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1272.120456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.120456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.920456 (E_RNA) where: Base-Base interactions energy: -752.853 where: short stacking energy: -314.987 Base-Backbone interact. energy: 1.255 local terms energy: -342.322820 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -64.331 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -97.291 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1214.407030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.407030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.807030 (E_RNA) where: Base-Base interactions energy: -699.299 where: short stacking energy: -315.867 Base-Backbone interact. energy: -0.766 local terms energy: -339.741479 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -67.303 flat angles C4'-P-C4' energy: -71.924 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -94.785 Dist. restrs. and SS energy: -174.600 (S_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: -1040.345918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.345918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.145918 (E_RNA) where: Base-Base interactions energy: -565.495 where: short stacking energy: -249.098 Base-Backbone interact. energy: 0.778 local terms energy: -297.428960 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -69.658 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1018.644543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.644543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.644543 (E_RNA) where: Base-Base interactions energy: -551.929 where: short stacking energy: -239.410 Base-Backbone interact. energy: 0.466 local terms energy: -287.181720 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -71.421 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: -180.000 (S_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: 257 Temperature: 1.250000 Total energy: -991.405260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.405260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.005260 (E_RNA) where: Base-Base interactions energy: -547.332 where: short stacking energy: -245.896 Base-Backbone interact. energy: -0.673 local terms energy: -267.000011 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -992.495403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.495403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.495403 (E_RNA) where: Base-Base interactions energy: -573.745 where: short stacking energy: -224.679 Base-Backbone interact. energy: -0.693 local terms energy: -238.058094 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -793.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.364287 (E_RNA) where: Base-Base interactions energy: -450.085 where: short stacking energy: -199.037 Base-Backbone interact. energy: 3.259 local terms energy: -226.537998 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1396.528024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.528024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.328024 (E_RNA) where: Base-Base interactions energy: -827.017 where: short stacking energy: -370.037 Base-Backbone interact. energy: -0.166 local terms energy: -391.145070 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -84.708 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -116.428 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1389.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.371000 (E_RNA) where: Base-Base interactions energy: -821.710 where: short stacking energy: -365.257 Base-Backbone interact. energy: -1.614 local terms energy: -386.046407 where: bonds (distance) C4'-P energy: -66.184 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -56.351 tors. eta vs tors. theta energy: -113.033 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1333.537929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.537929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.537929 (E_RNA) where: Base-Base interactions energy: -807.349 where: short stacking energy: -354.411 Base-Backbone interact. energy: 0.278 local terms energy: -346.467105 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -78.229 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -103.853 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1273.919848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.919848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.919848 (E_RNA) where: Base-Base interactions energy: -750.642 where: short stacking energy: -319.196 Base-Backbone interact. energy: -0.696 local terms energy: -342.581436 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -74.941 flat angles P-C4'-P energy: -51.725 tors. eta vs tors. theta energy: -92.400 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1191.408286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.408286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.408286 (E_RNA) where: Base-Base interactions energy: -695.622 where: short stacking energy: -291.876 Base-Backbone interact. energy: -0.982 local terms energy: -314.804565 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: -180.000 (S_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: -1028.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.266055 (E_RNA) where: Base-Base interactions energy: -565.358 where: short stacking energy: -246.662 Base-Backbone interact. energy: -0.823 local terms energy: -284.085215 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1036.858362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.858362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.258362 (E_RNA) where: Base-Base interactions energy: -573.803 where: short stacking energy: -258.221 Base-Backbone interact. energy: 0.887 local terms energy: -289.342705 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: -174.600 (S_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: 258 Temperature: 1.250000 Total energy: -993.701189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.701189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.701189 (E_RNA) where: Base-Base interactions energy: -542.022 where: short stacking energy: -238.787 Base-Backbone interact. energy: -0.334 local terms energy: -271.344693 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -997.136564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.136564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.736564 (E_RNA) where: Base-Base interactions energy: -561.463 where: short stacking energy: -239.864 Base-Backbone interact. energy: 0.019 local terms energy: -259.293106 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -787.782748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.782748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.982748 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -194.005 Base-Backbone interact. energy: 0.248 local terms energy: -233.559235 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1389.956454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.956454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.756454 (E_RNA) where: Base-Base interactions energy: -821.825 where: short stacking energy: -362.170 Base-Backbone interact. energy: -0.216 local terms energy: -389.715027 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -77.452 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -120.706 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1363.287971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.287971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.287971 (E_RNA) where: Base-Base interactions energy: -810.523 where: short stacking energy: -349.618 Base-Backbone interact. energy: -0.674 local terms energy: -372.090979 where: bonds (distance) C4'-P energy: -67.118 bonds (distance) P-C4' energy: -67.907 flat angles C4'-P-C4' energy: -73.960 flat angles P-C4'-P energy: -53.778 tors. eta vs tors. theta energy: -109.328 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1332.331648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.331648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.131648 (E_RNA) where: Base-Base interactions energy: -801.719 where: short stacking energy: -331.434 Base-Backbone interact. energy: -0.505 local terms energy: -351.907724 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -103.806 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1258.733974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.733974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.333974 (E_RNA) where: Base-Base interactions energy: -737.826 where: short stacking energy: -320.301 Base-Backbone interact. energy: -0.072 local terms energy: -344.435887 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -67.990 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -92.731 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1215.779813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.779813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.579813 (E_RNA) where: Base-Base interactions energy: -695.786 where: short stacking energy: -329.798 Base-Backbone interact. energy: 0.740 local terms energy: -342.533872 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -99.924 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1073.510559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.510559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.710559 (E_RNA) where: Base-Base interactions energy: -605.439 where: short stacking energy: -268.638 Base-Backbone interact. energy: 0.050 local terms energy: -295.321265 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: -172.800 (S_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: 259 Temperature: 1.200000 Total energy: -1023.451561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.451561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.051561 (E_RNA) where: Base-Base interactions energy: -573.416 where: short stacking energy: -265.422 Base-Backbone interact. energy: 1.281 local terms energy: -274.917281 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: -176.400 (S_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: 259 Temperature: 1.250000 Total energy: -1000.548785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.548785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.748785 (E_RNA) where: Base-Base interactions energy: -540.995 where: short stacking energy: -233.925 Base-Backbone interact. energy: -2.215 local terms energy: -284.538769 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1005.231944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.231944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.231944 (E_RNA) where: Base-Base interactions energy: -564.711 where: short stacking energy: -223.518 Base-Backbone interact. energy: 0.643 local terms energy: -261.164166 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -785.579364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.579364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.979364 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -189.615 Base-Backbone interact. energy: -2.753 local terms energy: -231.444950 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1399.920885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.920885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.920885 (E_RNA) where: Base-Base interactions energy: -831.278 where: short stacking energy: -376.117 Base-Backbone interact. energy: -0.521 local terms energy: -388.122156 where: bonds (distance) C4'-P energy: -73.240 bonds (distance) P-C4' energy: -66.853 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -120.476 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1363.897681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.897681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.697681 (E_RNA) where: Base-Base interactions energy: -817.868 where: short stacking energy: -353.849 Base-Backbone interact. energy: 1.616 local terms energy: -369.445153 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -68.611 flat angles C4'-P-C4' energy: -74.785 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -107.779 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1355.339447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.339447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.139447 (E_RNA) where: Base-Base interactions energy: -796.293 where: short stacking energy: -355.457 Base-Backbone interact. energy: 2.167 local terms energy: -383.012882 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -77.165 flat angles P-C4'-P energy: -60.133 tors. eta vs tors. theta energy: -110.444 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1300.590670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.590670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.190670 (E_RNA) where: Base-Base interactions energy: -781.753 where: short stacking energy: -324.856 Base-Backbone interact. energy: -0.683 local terms energy: -341.754592 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -71.813 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -97.340 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1180.402101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.202101 (E_RNA) where: Base-Base interactions energy: -666.252 where: short stacking energy: -290.550 Base-Backbone interact. energy: -0.017 local terms energy: -335.933637 where: bonds (distance) C4'-P energy: -69.393 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1071.554193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.554193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.954193 (E_RNA) where: Base-Base interactions energy: -590.814 where: short stacking energy: -259.393 Base-Backbone interact. energy: -0.298 local terms energy: -305.842558 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -72.276 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1026.468235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.468235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.268235 (E_RNA) where: Base-Base interactions energy: -572.770 where: short stacking energy: -249.984 Base-Backbone interact. energy: -0.724 local terms energy: -274.773745 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1008.586364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.586364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.586364 (E_RNA) where: Base-Base interactions energy: -557.426 where: short stacking energy: -233.889 Base-Backbone interact. energy: -1.346 local terms energy: -269.814403 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -992.041902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.041902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.841902 (E_RNA) where: Base-Base interactions energy: -541.484 where: short stacking energy: -229.926 Base-Backbone interact. energy: -0.565 local terms energy: -271.792652 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -779.237532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.237532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.237532 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -185.239 Base-Backbone interact. energy: -2.867 local terms energy: -241.855170 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1404.754251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.754251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.354251 (E_RNA) where: Base-Base interactions energy: -829.434 where: short stacking energy: -370.601 Base-Backbone interact. energy: -0.030 local terms energy: -398.889746 where: bonds (distance) C4'-P energy: -69.095 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -82.294 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -115.888 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1353.225926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.225926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.825926 (E_RNA) where: Base-Base interactions energy: -800.760 where: short stacking energy: -345.930 Base-Backbone interact. energy: 0.984 local terms energy: -377.049665 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -69.218 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -60.269 tors. eta vs tors. theta energy: -100.074 Dist. restrs. and SS energy: -176.400 (S_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: -1349.306262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.306262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.106262 (E_RNA) where: Base-Base interactions energy: -790.437 where: short stacking energy: -348.522 Base-Backbone interact. energy: -0.489 local terms energy: -380.180014 where: bonds (distance) C4'-P energy: -66.213 bonds (distance) P-C4' energy: -70.839 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -111.738 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1286.457676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.457676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.457676 (E_RNA) where: Base-Base interactions energy: -784.967 where: short stacking energy: -316.429 Base-Backbone interact. energy: -1.598 local terms energy: -319.892419 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -71.945 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1205.474219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.474219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.274219 (E_RNA) where: Base-Base interactions energy: -690.052 where: short stacking energy: -296.516 Base-Backbone interact. energy: -0.960 local terms energy: -336.262154 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -67.341 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -88.080 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1073.276158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.276158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.876158 (E_RNA) where: Base-Base interactions energy: -600.429 where: short stacking energy: -262.954 Base-Backbone interact. energy: -0.877 local terms energy: -295.570758 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -72.297 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -69.074 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1053.728084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.728084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.128084 (E_RNA) where: Base-Base interactions energy: -602.465 where: short stacking energy: -257.069 Base-Backbone interact. energy: -0.586 local terms energy: -276.076886 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1000.193520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.193520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.793520 (E_RNA) where: Base-Base interactions energy: -545.155 where: short stacking energy: -239.789 Base-Backbone interact. energy: -1.126 local terms energy: -277.512264 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1007.722425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.722425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.122425 (E_RNA) where: Base-Base interactions energy: -540.596 where: short stacking energy: -227.009 Base-Backbone interact. energy: 3.632 local terms energy: -296.159139 where: bonds (distance) C4'-P energy: -64.533 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -804.090338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.090338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.290338 (E_RNA) where: Base-Base interactions energy: -451.851 where: short stacking energy: -191.695 Base-Backbone interact. energy: -0.962 local terms energy: -232.476451 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1391.886518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.886518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.686518 (E_RNA) where: Base-Base interactions energy: -828.967 where: short stacking energy: -372.414 Base-Backbone interact. energy: 0.410 local terms energy: -385.129182 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -71.080 flat angles C4'-P-C4' energy: -80.833 flat angles P-C4'-P energy: -54.484 tors. eta vs tors. theta energy: -113.395 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1348.856572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.856572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.856572 (E_RNA) where: Base-Base interactions energy: -792.148 where: short stacking energy: -344.434 Base-Backbone interact. energy: -0.457 local terms energy: -376.251796 where: bonds (distance) C4'-P energy: -66.733 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -79.747 flat angles P-C4'-P energy: -56.781 tors. eta vs tors. theta energy: -106.203 Dist. restrs. and SS energy: -180.000 (S_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: -1337.344116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.344116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.144116 (E_RNA) where: Base-Base interactions energy: -796.884 where: short stacking energy: -342.927 Base-Backbone interact. energy: -0.245 local terms energy: -362.014903 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -66.110 flat angles C4'-P-C4' energy: -81.390 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -107.648 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1285.208435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.208435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.208435 (E_RNA) where: Base-Base interactions energy: -766.379 where: short stacking energy: -334.545 Base-Backbone interact. energy: -1.751 local terms energy: -337.077745 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -48.086 tors. eta vs tors. theta energy: -100.979 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1170.284677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.284677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.084677 (E_RNA) where: Base-Base interactions energy: -672.652 where: short stacking energy: -289.848 Base-Backbone interact. energy: 0.948 local terms energy: -320.381024 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -69.975 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -75.982 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1071.463223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.463223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.463223 (E_RNA) where: Base-Base interactions energy: -576.411 where: short stacking energy: -249.738 Base-Backbone interact. energy: -0.842 local terms energy: -314.209590 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -52.690 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1075.246909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.246909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.646909 (E_RNA) where: Base-Base interactions energy: -604.483 where: short stacking energy: -258.219 Base-Backbone interact. energy: -0.549 local terms energy: -295.615073 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: -174.600 (S_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: 262 Temperature: 1.250000 Total energy: -1018.583285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.583285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.183285 (E_RNA) where: Base-Base interactions energy: -553.028 where: short stacking energy: -249.912 Base-Backbone interact. energy: -0.291 local terms energy: -288.865000 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -973.103393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.103393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.703393 (E_RNA) where: Base-Base interactions energy: -551.088 where: short stacking energy: -241.768 Base-Backbone interact. energy: -1.867 local terms energy: -243.748320 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -797.796367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.196367 (E_RNA) where: Base-Base interactions energy: -462.389 where: short stacking energy: -189.933 Base-Backbone interact. energy: 1.522 local terms energy: -216.329104 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -62.596 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1402.396442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.396442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.796442 (E_RNA) where: Base-Base interactions energy: -839.068 where: short stacking energy: -372.426 Base-Backbone interact. energy: -0.699 local terms energy: -388.030187 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -54.048 tors. eta vs tors. theta energy: -115.861 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1365.597451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.597451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.397451 (E_RNA) where: Base-Base interactions energy: -802.894 where: short stacking energy: -360.923 Base-Backbone interact. energy: -0.574 local terms energy: -383.929819 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -67.518 flat angles C4'-P-C4' energy: -76.860 flat angles P-C4'-P energy: -60.222 tors. eta vs tors. theta energy: -110.437 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1334.687497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.687497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.087497 (E_RNA) where: Base-Base interactions energy: -781.649 where: short stacking energy: -337.813 Base-Backbone interact. energy: 0.286 local terms energy: -378.725047 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -63.687 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -59.903 tors. eta vs tors. theta energy: -107.151 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1289.713336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.713336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.313336 (E_RNA) where: Base-Base interactions energy: -766.073 where: short stacking energy: -341.833 Base-Backbone interact. energy: 0.224 local terms energy: -347.464540 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -74.476 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -106.855 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1187.796859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.796859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.596859 (E_RNA) where: Base-Base interactions energy: -671.512 where: short stacking energy: -294.548 Base-Backbone interact. energy: -0.899 local terms energy: -337.186285 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1108.076377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.076377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.876377 (E_RNA) where: Base-Base interactions energy: -630.315 where: short stacking energy: -271.582 Base-Backbone interact. energy: -1.157 local terms energy: -298.404428 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1025.013695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.013695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.413695 (E_RNA) where: Base-Base interactions energy: -568.385 where: short stacking energy: -257.625 Base-Backbone interact. energy: -1.145 local terms energy: -280.883193 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: -174.600 (S_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: 263 Temperature: 1.250000 Total energy: -1016.131501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.131501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.931501 (E_RNA) where: Base-Base interactions energy: -539.995 where: short stacking energy: -226.562 Base-Backbone interact. energy: -0.296 local terms energy: -297.641303 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -980.207289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.207289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.007289 (E_RNA) where: Base-Base interactions energy: -559.601 where: short stacking energy: -229.656 Base-Backbone interact. energy: 1.925 local terms energy: -253.330993 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -828.409703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.409703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.009703 (E_RNA) where: Base-Base interactions energy: -473.332 where: short stacking energy: -201.528 Base-Backbone interact. energy: 1.781 local terms energy: -243.458083 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: -113.400 (S_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: 264 Temperature: 0.900000 Total energy: -1388.160351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.160351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.160351 (E_RNA) where: Base-Base interactions energy: -847.885 where: short stacking energy: -354.363 Base-Backbone interact. energy: 1.052 local terms energy: -361.327981 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -72.519 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -109.772 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1384.631539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.631539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.431539 (E_RNA) where: Base-Base interactions energy: -824.335 where: short stacking energy: -372.085 Base-Backbone interact. energy: -0.097 local terms energy: -381.999488 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -80.401 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -121.448 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1316.299277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.299277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.899277 (E_RNA) where: Base-Base interactions energy: -777.915 where: short stacking energy: -349.749 Base-Backbone interact. energy: -0.706 local terms energy: -361.278541 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -78.265 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -99.972 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1276.710079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.710079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.510079 (E_RNA) where: Base-Base interactions energy: -742.264 where: short stacking energy: -303.409 Base-Backbone interact. energy: -1.841 local terms energy: -354.404830 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -55.923 tors. eta vs tors. theta energy: -98.518 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1130.876375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.876375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.276375 (E_RNA) where: Base-Base interactions energy: -650.449 where: short stacking energy: -284.015 Base-Backbone interact. energy: -1.353 local terms energy: -304.474840 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -64.013 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: -174.600 (S_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: 264 Temperature: 1.150000 Total energy: -1134.772428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.772428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.372428 (E_RNA) where: Base-Base interactions energy: -640.291 where: short stacking energy: -284.679 Base-Backbone interact. energy: -1.549 local terms energy: -316.532381 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -66.992 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -80.208 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1009.229866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.229866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.029866 (E_RNA) where: Base-Base interactions energy: -552.075 where: short stacking energy: -236.168 Base-Backbone interact. energy: 0.279 local terms energy: -279.234202 where: bonds (distance) C4'-P energy: -65.523 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1047.240145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.240145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.040145 (E_RNA) where: Base-Base interactions energy: -584.566 where: short stacking energy: -258.148 Base-Backbone interact. energy: 0.258 local terms energy: -284.732310 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1000.596601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.596601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.996601 (E_RNA) where: Base-Base interactions energy: -535.903 where: short stacking energy: -234.738 Base-Backbone interact. energy: 1.333 local terms energy: -291.425888 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -58.712 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -811.880797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.880797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.080797 (E_RNA) where: Base-Base interactions energy: -452.658 where: short stacking energy: -195.558 Base-Backbone interact. energy: -0.585 local terms energy: -239.838073 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: -118.800 (S_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: 265 Temperature: 0.900000 Total energy: -1394.624592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.624592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.424592 (E_RNA) where: Base-Base interactions energy: -841.633 where: short stacking energy: -376.079 Base-Backbone interact. energy: -0.411 local terms energy: -374.380006 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -76.448 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -116.316 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1382.527758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.527758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.127758 (E_RNA) where: Base-Base interactions energy: -825.097 where: short stacking energy: -346.112 Base-Backbone interact. energy: -0.598 local terms energy: -380.433094 where: bonds (distance) C4'-P energy: -64.101 bonds (distance) P-C4' energy: -68.385 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -114.141 Dist. restrs. and SS energy: -176.400 (S_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: 265 Temperature: 1.000000 Total energy: -1337.707514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.707514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.307514 (E_RNA) where: Base-Base interactions energy: -794.690 where: short stacking energy: -340.564 Base-Backbone interact. energy: -0.287 local terms energy: -366.330116 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -75.305 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -104.680 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1297.497373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.497373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.497373 (E_RNA) where: Base-Base interactions energy: -782.338 where: short stacking energy: -324.885 Base-Backbone interact. energy: -0.757 local terms energy: -343.403033 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -97.896 Dist. restrs. and SS energy: -171.000 (S_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: -1128.671950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.671950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.871950 (E_RNA) where: Base-Base interactions energy: -633.021 where: short stacking energy: -269.627 Base-Backbone interact. energy: -3.999 local terms energy: -318.852457 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -78.281 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1102.464180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.464180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.864180 (E_RNA) where: Base-Base interactions energy: -630.554 where: short stacking energy: -277.624 Base-Backbone interact. energy: -2.419 local terms energy: -294.890935 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1032.563196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.563196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.363196 (E_RNA) where: Base-Base interactions energy: -561.185 where: short stacking energy: -250.341 Base-Backbone interact. energy: 2.202 local terms energy: -295.381041 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1009.339709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.339709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.139709 (E_RNA) where: Base-Base interactions energy: -548.511 where: short stacking energy: -231.367 Base-Backbone interact. energy: 0.815 local terms energy: -283.443604 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -988.876987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.876987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.276987 (E_RNA) where: Base-Base interactions energy: -552.485 where: short stacking energy: -246.458 Base-Backbone interact. energy: -0.146 local terms energy: -261.645322 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -787.798758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.798758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.198758 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -197.296 Base-Backbone interact. energy: 0.782 local terms energy: -225.357411 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1381.769457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.769457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.569457 (E_RNA) where: Base-Base interactions energy: -830.528 where: short stacking energy: -369.135 Base-Backbone interact. energy: -1.298 local terms energy: -371.744117 where: bonds (distance) C4'-P energy: -67.449 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -74.930 flat angles P-C4'-P energy: -55.471 tors. eta vs tors. theta energy: -112.265 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1384.288842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.288842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.088842 (E_RNA) where: Base-Base interactions energy: -817.256 where: short stacking energy: -363.670 Base-Backbone interact. energy: 0.512 local terms energy: -389.345314 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -74.499 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -60.130 tors. eta vs tors. theta energy: -112.918 Dist. restrs. and SS energy: -178.200 (S_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: 266 Temperature: 1.000000 Total energy: -1346.331908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.331908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.331908 (E_RNA) where: Base-Base interactions energy: -801.860 where: short stacking energy: -342.217 Base-Backbone interact. energy: -0.894 local terms energy: -363.577232 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -109.792 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1287.484293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.484293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.284293 (E_RNA) where: Base-Base interactions energy: -762.967 where: short stacking energy: -319.678 Base-Backbone interact. energy: 2.377 local terms energy: -348.693354 where: bonds (distance) C4'-P energy: -68.641 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -68.276 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -97.347 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1122.553164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.553164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.353164 (E_RNA) where: Base-Base interactions energy: -634.888 where: short stacking energy: -289.224 Base-Backbone interact. energy: -2.090 local terms energy: -307.374771 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -69.802 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -75.595 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1100.126045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.126045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.926045 (E_RNA) where: Base-Base interactions energy: -644.588 where: short stacking energy: -274.423 Base-Backbone interact. energy: 1.795 local terms energy: -288.133106 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -69.722 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1028.412865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.412865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.212865 (E_RNA) where: Base-Base interactions energy: -565.140 where: short stacking energy: -239.588 Base-Backbone interact. energy: -0.616 local terms energy: -284.456530 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1006.371258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.371258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.371258 (E_RNA) where: Base-Base interactions energy: -553.685 where: short stacking energy: -250.029 Base-Backbone interact. energy: -0.342 local terms energy: -281.344340 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -974.630846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.630846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.430846 (E_RNA) where: Base-Base interactions energy: -548.405 where: short stacking energy: -233.251 Base-Backbone interact. energy: -0.568 local terms energy: -247.458055 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -760.665685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.665685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.665685 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -200.041 Base-Backbone interact. energy: -1.124 local terms energy: -218.906204 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -69.330 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -1380.679906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.679906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.679906 (E_RNA) where: Base-Base interactions energy: -827.639 where: short stacking energy: -358.431 Base-Backbone interact. energy: -0.087 local terms energy: -372.954117 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -58.106 tors. eta vs tors. theta energy: -110.476 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1379.205216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.205216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.205216 (E_RNA) where: Base-Base interactions energy: -840.061 where: short stacking energy: -361.324 Base-Backbone interact. energy: -1.626 local terms energy: -357.517776 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -116.193 Dist. restrs. and SS energy: -180.000 (S_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: 267 Temperature: 1.000000 Total energy: -1339.511083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.511083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.311083 (E_RNA) where: Base-Base interactions energy: -808.424 where: short stacking energy: -356.657 Base-Backbone interact. energy: -0.566 local terms energy: -352.322002 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -73.430 flat angles P-C4'-P energy: -53.619 tors. eta vs tors. theta energy: -105.723 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1278.627731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.627731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.227731 (E_RNA) where: Base-Base interactions energy: -764.632 where: short stacking energy: -339.326 Base-Backbone interact. energy: -0.048 local terms energy: -337.548007 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -75.800 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -95.305 Dist. restrs. and SS energy: -176.400 (S_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: 267 Temperature: 1.100000 Total energy: -1136.097876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.097876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.697876 (E_RNA) where: Base-Base interactions energy: -637.483 where: short stacking energy: -293.219 Base-Backbone interact. energy: 2.012 local terms energy: -324.226903 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -79.341 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -81.334 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1118.596787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.596787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.596787 (E_RNA) where: Base-Base interactions energy: -624.456 where: short stacking energy: -278.888 Base-Backbone interact. energy: 0.836 local terms energy: -314.976924 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: -180.000 (S_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: 267 Temperature: 1.200000 Total energy: -1050.795184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.795184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.195184 (E_RNA) where: Base-Base interactions energy: -601.733 where: short stacking energy: -252.496 Base-Backbone interact. energy: -0.746 local terms energy: -273.716826 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: -174.600 (S_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: 267 Temperature: 1.250000 Total energy: -1003.725550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.725550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.725550 (E_RNA) where: Base-Base interactions energy: -566.225 where: short stacking energy: -235.374 Base-Backbone interact. energy: 0.092 local terms energy: -266.592321 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1020.111308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.111308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.911308 (E_RNA) where: Base-Base interactions energy: -553.377 where: short stacking energy: -240.997 Base-Backbone interact. energy: -1.015 local terms energy: -287.519212 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -783.076251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.076251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.076251 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -177.575 Base-Backbone interact. energy: 10.612 local terms energy: -247.436139 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1374.473249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.473249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.473249 (E_RNA) where: Base-Base interactions energy: -825.307 where: short stacking energy: -360.905 Base-Backbone interact. energy: -1.014 local terms energy: -368.151625 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -69.082 flat angles P-C4'-P energy: -59.241 tors. eta vs tors. theta energy: -104.548 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1369.414551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.414551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.414551 (E_RNA) where: Base-Base interactions energy: -816.631 where: short stacking energy: -350.894 Base-Backbone interact. energy: -0.514 local terms energy: -372.269465 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -72.045 flat angles P-C4'-P energy: -57.264 tors. eta vs tors. theta energy: -111.870 Dist. restrs. and SS energy: -180.000 (S_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: 268 Temperature: 1.000000 Total energy: -1342.536966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.536966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.336966 (E_RNA) where: Base-Base interactions energy: -806.100 where: short stacking energy: -354.836 Base-Backbone interact. energy: -0.259 local terms energy: -357.978336 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -111.326 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1264.330321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.330321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.130321 (E_RNA) where: Base-Base interactions energy: -749.850 where: short stacking energy: -319.977 Base-Backbone interact. energy: -2.085 local terms energy: -334.195020 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -75.383 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -85.872 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1143.735101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.735101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.135101 (E_RNA) where: Base-Base interactions energy: -659.867 where: short stacking energy: -298.850 Base-Backbone interact. energy: -0.262 local terms energy: -309.006792 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -72.714 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: -174.600 (S_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: 268 Temperature: 1.150000 Total energy: -1127.041679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.041679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.041679 (E_RNA) where: Base-Base interactions energy: -645.554 where: short stacking energy: -283.867 Base-Backbone interact. energy: -0.874 local terms energy: -300.613442 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -75.904 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1037.705509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.705509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.305509 (E_RNA) where: Base-Base interactions energy: -562.420 where: short stacking energy: -251.700 Base-Backbone interact. energy: -0.295 local terms energy: -298.589865 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1021.088053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.088053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.488053 (E_RNA) where: Base-Base interactions energy: -565.965 where: short stacking energy: -237.053 Base-Backbone interact. energy: -0.933 local terms energy: -279.590769 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -67.238 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1001.767073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.767073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.567073 (E_RNA) where: Base-Base interactions energy: -559.661 where: short stacking energy: -244.098 Base-Backbone interact. energy: -1.635 local terms energy: -262.271238 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -794.682760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.682760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082760 (E_RNA) where: Base-Base interactions energy: -453.927 where: short stacking energy: -191.941 Base-Backbone interact. energy: -2.013 local terms energy: -218.143042 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1393.193066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.193066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.593066 (E_RNA) where: Base-Base interactions energy: -830.661 where: short stacking energy: -380.961 Base-Backbone interact. energy: -2.564 local terms energy: -385.367580 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -72.253 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -58.514 tors. eta vs tors. theta energy: -116.365 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1362.536895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.536895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.536895 (E_RNA) where: Base-Base interactions energy: -811.048 where: short stacking energy: -361.661 Base-Backbone interact. energy: -1.217 local terms energy: -370.272175 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -75.710 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -109.795 Dist. restrs. and SS energy: -180.000 (S_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: 269 Temperature: 1.000000 Total energy: -1329.358342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.358342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.358342 (E_RNA) where: Base-Base interactions energy: -808.357 where: short stacking energy: -352.703 Base-Backbone interact. energy: -0.472 local terms energy: -340.529176 where: bonds (distance) C4'-P energy: -59.210 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -78.051 flat angles P-C4'-P energy: -52.926 tors. eta vs tors. theta energy: -98.318 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1269.399770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.399770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.199770 (E_RNA) where: Base-Base interactions energy: -762.389 where: short stacking energy: -337.935 Base-Backbone interact. energy: -0.816 local terms energy: -327.994516 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -95.571 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1133.521563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.521563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.121563 (E_RNA) where: Base-Base interactions energy: -654.051 where: short stacking energy: -283.798 Base-Backbone interact. energy: -0.995 local terms energy: -302.074981 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: -176.400 (S_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: 269 Temperature: 1.150000 Total energy: -1102.221420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.221420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.021420 (E_RNA) where: Base-Base interactions energy: -621.790 where: short stacking energy: -276.248 Base-Backbone interact. energy: -0.726 local terms energy: -301.505415 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -50.409 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1027.593432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.593432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.393432 (E_RNA) where: Base-Base interactions energy: -542.813 where: short stacking energy: -240.194 Base-Backbone interact. energy: 0.555 local terms energy: -307.135343 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -64.188 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1020.962013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.962013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.362013 (E_RNA) where: Base-Base interactions energy: -566.526 where: short stacking energy: -246.799 Base-Backbone interact. energy: -1.831 local terms energy: -278.005607 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -981.567908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.567908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.367908 (E_RNA) where: Base-Base interactions energy: -533.751 where: short stacking energy: -227.414 Base-Backbone interact. energy: 2.163 local terms energy: -271.780159 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -759.800448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.800448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.200448 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -184.394 Base-Backbone interact. energy: 1.013 local terms energy: -216.269784 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: -120.600 (S_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: -1404.308029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.308029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.108029 (E_RNA) where: Base-Base interactions energy: -855.577 where: short stacking energy: -384.013 Base-Backbone interact. energy: -0.083 local terms energy: -370.448552 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -78.471 flat angles P-C4'-P energy: -52.381 tors. eta vs tors. theta energy: -114.597 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1365.172562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.172562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.972562 (E_RNA) where: Base-Base interactions energy: -812.155 where: short stacking energy: -358.088 Base-Backbone interact. energy: -0.233 local terms energy: -374.584451 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -82.865 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -111.046 Dist. restrs. and SS energy: -178.200 (S_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: 270 Temperature: 1.000000 Total energy: -1349.039547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.039547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.039547 (E_RNA) where: Base-Base interactions energy: -811.147 where: short stacking energy: -354.549 Base-Backbone interact. energy: -1.189 local terms energy: -356.703143 where: bonds (distance) C4'-P energy: -65.554 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -69.491 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -108.340 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1279.172271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.172271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.372271 (E_RNA) where: Base-Base interactions energy: -752.305 where: short stacking energy: -337.265 Base-Backbone interact. energy: -0.101 local terms energy: -353.965562 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -82.645 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -101.557 Dist. restrs. and SS energy: -172.800 (S_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: 270 Temperature: 1.100000 Total energy: -1105.209163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.209163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.609163 (E_RNA) where: Base-Base interactions energy: -620.034 where: short stacking energy: -267.356 Base-Backbone interact. energy: -0.318 local terms energy: -310.257405 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -64.376 flat angles C4'-P-C4' energy: -73.974 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1120.599745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.599745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.799745 (E_RNA) where: Base-Base interactions energy: -619.959 where: short stacking energy: -270.545 Base-Backbone interact. energy: 1.298 local terms energy: -329.138250 where: bonds (distance) C4'-P energy: -76.029 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: -172.800 (S_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: 270 Temperature: 1.200000 Total energy: -1013.911695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.911695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.911695 (E_RNA) where: Base-Base interactions energy: -555.749 where: short stacking energy: -242.951 Base-Backbone interact. energy: -0.301 local terms energy: -277.861489 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -53.638 Dist. restrs. and SS energy: -180.000 (S_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: 270 Temperature: 1.250000 Total energy: -984.456106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.456106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.856106 (E_RNA) where: Base-Base interactions energy: -538.841 where: short stacking energy: -237.561 Base-Backbone interact. energy: 1.323 local terms energy: -272.338143 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -986.774402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.774402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.574402 (E_RNA) where: Base-Base interactions energy: -527.216 where: short stacking energy: -227.492 Base-Backbone interact. energy: -0.456 local terms energy: -280.901894 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -58.608 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -786.527602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.527602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.327602 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -195.434 Base-Backbone interact. energy: -1.851 local terms energy: -229.928701 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1393.238136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.238136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.638136 (E_RNA) where: Base-Base interactions energy: -824.219 where: short stacking energy: -379.730 Base-Backbone interact. energy: -0.001 local terms energy: -394.417704 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -82.613 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -118.598 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1361.041992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.041992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.041992 (E_RNA) where: Base-Base interactions energy: -803.296 where: short stacking energy: -344.624 Base-Backbone interact. energy: -0.190 local terms energy: -377.555838 where: bonds (distance) C4'-P energy: -69.659 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -103.860 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1332.801240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.801240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.801240 (E_RNA) where: Base-Base interactions energy: -780.009 where: short stacking energy: -325.818 Base-Backbone interact. energy: -0.316 local terms energy: -372.476224 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -105.104 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1277.257459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.257459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.057459 (E_RNA) where: Base-Base interactions energy: -776.195 where: short stacking energy: -317.252 Base-Backbone interact. energy: -1.079 local terms energy: -321.783799 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -91.013 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1092.082360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.082360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.082360 (E_RNA) where: Base-Base interactions energy: -619.941 where: short stacking energy: -272.374 Base-Backbone interact. energy: -0.359 local terms energy: -291.783091 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -69.907 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1147.424478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.424478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.024478 (E_RNA) where: Base-Base interactions energy: -654.080 where: short stacking energy: -305.579 Base-Backbone interact. energy: -0.754 local terms energy: -316.190533 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -76.333 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -88.554 Dist. restrs. and SS energy: -176.400 (S_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: 271 Temperature: 1.200000 Total energy: -1042.389300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.389300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.389300 (E_RNA) where: Base-Base interactions energy: -571.687 where: short stacking energy: -255.101 Base-Backbone interact. energy: -0.605 local terms energy: -299.098097 where: bonds (distance) C4'-P energy: -67.213 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -1041.674314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.674314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.474314 (E_RNA) where: Base-Base interactions energy: -561.246 where: short stacking energy: -248.993 Base-Backbone interact. energy: -0.684 local terms energy: -301.544142 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -79.249 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1006.953053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.553053 (E_RNA) where: Base-Base interactions energy: -569.703 where: short stacking energy: -261.135 Base-Backbone interact. energy: -2.076 local terms energy: -258.774044 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -764.449792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.449792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.049792 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -187.196 Base-Backbone interact. energy: -0.836 local terms energy: -227.654058 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: -113.400 (S_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: 272 Temperature: 0.900000 Total energy: -1407.327182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.327182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.327182 (E_RNA) where: Base-Base interactions energy: -835.340 where: short stacking energy: -367.888 Base-Backbone interact. energy: -0.210 local terms energy: -391.776598 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -74.310 flat angles C4'-P-C4' energy: -75.892 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -121.615 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1367.093398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.093398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.093398 (E_RNA) where: Base-Base interactions energy: -817.683 where: short stacking energy: -359.306 Base-Backbone interact. energy: -2.047 local terms energy: -367.363429 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -48.088 tors. eta vs tors. theta energy: -108.073 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1340.665008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.665008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.465008 (E_RNA) where: Base-Base interactions energy: -811.735 where: short stacking energy: -347.740 Base-Backbone interact. energy: -0.399 local terms energy: -350.331044 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -109.878 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1285.370680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.370680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.370680 (E_RNA) where: Base-Base interactions energy: -767.325 where: short stacking energy: -312.887 Base-Backbone interact. energy: -0.029 local terms energy: -338.016817 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -96.552 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1146.981193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.981193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.781193 (E_RNA) where: Base-Base interactions energy: -658.109 where: short stacking energy: -277.147 Base-Backbone interact. energy: 0.237 local terms energy: -310.909061 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -69.157 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1087.950431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.950431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.350431 (E_RNA) where: Base-Base interactions energy: -611.711 where: short stacking energy: -254.797 Base-Backbone interact. energy: -0.065 local terms energy: -301.574491 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1036.001433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.001433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.001433 (E_RNA) where: Base-Base interactions energy: -575.315 where: short stacking energy: -241.289 Base-Backbone interact. energy: -0.583 local terms energy: -280.103830 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1024.171685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.171685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.771685 (E_RNA) where: Base-Base interactions energy: -562.627 where: short stacking energy: -249.493 Base-Backbone interact. energy: 1.267 local terms energy: -286.411401 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -65.570 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -982.781007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.781007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.181007 (E_RNA) where: Base-Base interactions energy: -544.700 where: short stacking energy: -241.415 Base-Backbone interact. energy: 2.728 local terms energy: -266.208658 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -768.164978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.164978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.364978 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -170.898 Base-Backbone interact. energy: 6.234 local terms energy: -252.627398 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -70.656 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: -118.800 (S_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: 273 Temperature: 0.900000 Total energy: -1413.627105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.627105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.627105 (E_RNA) where: Base-Base interactions energy: -845.894 where: short stacking energy: -373.137 Base-Backbone interact. energy: -0.068 local terms energy: -387.665450 where: bonds (distance) C4'-P energy: -68.844 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -78.452 flat angles P-C4'-P energy: -55.714 tors. eta vs tors. theta energy: -121.877 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1370.891484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.891484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.691484 (E_RNA) where: Base-Base interactions energy: -835.856 where: short stacking energy: -365.597 Base-Backbone interact. energy: -0.076 local terms energy: -356.759184 where: bonds (distance) C4'-P energy: -65.168 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -110.953 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1355.372915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.372915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.372915 (E_RNA) where: Base-Base interactions energy: -819.418 where: short stacking energy: -347.892 Base-Backbone interact. energy: 0.821 local terms energy: -356.776388 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -100.769 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1284.021159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.021159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.621159 (E_RNA) where: Base-Base interactions energy: -766.065 where: short stacking energy: -332.433 Base-Backbone interact. energy: -0.667 local terms energy: -340.888936 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -95.283 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1154.871994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.871994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.871994 (E_RNA) where: Base-Base interactions energy: -664.801 where: short stacking energy: -294.783 Base-Backbone interact. energy: -1.710 local terms energy: -308.361042 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: -180.000 (S_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: 273 Temperature: 1.150000 Total energy: -1092.521187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.521187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.321187 (E_RNA) where: Base-Base interactions energy: -627.523 where: short stacking energy: -283.382 Base-Backbone interact. energy: 4.281 local terms energy: -291.079436 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -68.584 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1032.136801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.136801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.536801 (E_RNA) where: Base-Base interactions energy: -578.074 where: short stacking energy: -244.109 Base-Backbone interact. energy: -1.044 local terms energy: -278.418865 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -59.736 Dist. restrs. and SS energy: -174.600 (S_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: 273 Temperature: 1.250000 Total energy: -1001.090080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.090080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.890080 (E_RNA) where: Base-Base interactions energy: -533.168 where: short stacking energy: -238.915 Base-Backbone interact. energy: -0.643 local terms energy: -289.079368 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -989.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.124423 (E_RNA) where: Base-Base interactions energy: -558.418 where: short stacking energy: -242.513 Base-Backbone interact. energy: -0.897 local terms energy: -253.809516 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -773.226704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.226704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.626704 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -182.356 Base-Backbone interact. energy: -1.410 local terms energy: -233.935465 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1397.240237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.240237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.840237 (E_RNA) where: Base-Base interactions energy: -833.695 where: short stacking energy: -373.868 Base-Backbone interact. energy: -0.081 local terms energy: -387.063892 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -69.179 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -56.358 tors. eta vs tors. theta energy: -115.315 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1394.511235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.511235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.511235 (E_RNA) where: Base-Base interactions energy: -822.081 where: short stacking energy: -371.195 Base-Backbone interact. energy: -0.062 local terms energy: -392.367469 where: bonds (distance) C4'-P energy: -67.087 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -58.275 tors. eta vs tors. theta energy: -123.654 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1296.698072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.698072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.698072 (E_RNA) where: Base-Base interactions energy: -779.326 where: short stacking energy: -336.252 Base-Backbone interact. energy: -0.758 local terms energy: -336.614118 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1305.568296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.568296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.968296 (E_RNA) where: Base-Base interactions energy: -774.020 where: short stacking energy: -338.265 Base-Backbone interact. energy: -0.450 local terms energy: -356.498814 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -112.393 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1180.195849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.195849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.195849 (E_RNA) where: Base-Base interactions energy: -679.605 where: short stacking energy: -306.610 Base-Backbone interact. energy: -0.976 local terms energy: -319.615015 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -70.818 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -88.213 Dist. restrs. and SS energy: -180.000 (S_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: -1101.104264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.104264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.704264 (E_RNA) where: Base-Base interactions energy: -629.366 where: short stacking energy: -282.663 Base-Backbone interact. energy: -0.960 local terms energy: -294.377733 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1018.118916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.118916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.718916 (E_RNA) where: Base-Base interactions energy: -557.170 where: short stacking energy: -250.349 Base-Backbone interact. energy: -0.600 local terms energy: -283.949669 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1009.741034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.741034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.141034 (E_RNA) where: Base-Base interactions energy: -556.371 where: short stacking energy: -240.764 Base-Backbone interact. energy: -0.878 local terms energy: -277.891554 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: -174.600 (S_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: 274 Temperature: 1.300000 Total energy: -977.848044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.848044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.248044 (E_RNA) where: Base-Base interactions energy: -530.213 where: short stacking energy: -219.488 Base-Backbone interact. energy: -2.625 local terms energy: -270.410623 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -787.837531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.837531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.437531 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -194.772 Base-Backbone interact. energy: 0.759 local terms energy: -237.594569 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1389.777206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.777206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.377206 (E_RNA) where: Base-Base interactions energy: -834.446 where: short stacking energy: -375.774 Base-Backbone interact. energy: -0.042 local terms energy: -378.889818 where: bonds (distance) C4'-P energy: -64.843 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -115.361 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1377.032715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.032715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.032715 (E_RNA) where: Base-Base interactions energy: -818.281 where: short stacking energy: -373.226 Base-Backbone interact. energy: -0.931 local terms energy: -377.820714 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -71.094 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -119.379 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1315.771669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.771669 (E_RNA) where: Base-Base interactions energy: -777.892 where: short stacking energy: -329.831 Base-Backbone interact. energy: -0.231 local terms energy: -357.649399 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -68.222 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -98.763 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1301.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149694 (E_RNA) where: Base-Base interactions energy: -778.529 where: short stacking energy: -337.628 Base-Backbone interact. energy: -1.087 local terms energy: -341.533255 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -103.143 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1138.216569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.216569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.016569 (E_RNA) where: Base-Base interactions energy: -638.000 where: short stacking energy: -279.318 Base-Backbone interact. energy: -0.245 local terms energy: -321.771243 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -66.726 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -79.654 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1074.393024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.393024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.593024 (E_RNA) where: Base-Base interactions energy: -609.011 where: short stacking energy: -265.760 Base-Backbone interact. energy: 4.131 local terms energy: -296.712449 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -69.431 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1019.075595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.075595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.875595 (E_RNA) where: Base-Base interactions energy: -571.990 where: short stacking energy: -246.451 Base-Backbone interact. energy: -0.628 local terms energy: -268.257922 where: bonds (distance) C4'-P energy: -66.504 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1017.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.612181 (E_RNA) where: Base-Base interactions energy: -548.468 where: short stacking energy: -226.082 Base-Backbone interact. energy: -0.847 local terms energy: -290.296925 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1007.918695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.918695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.118695 (E_RNA) where: Base-Base interactions energy: -545.768 where: short stacking energy: -235.764 Base-Backbone interact. energy: -0.260 local terms energy: -289.090627 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -73.589 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -788.269814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.269814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.069814 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -194.257 Base-Backbone interact. energy: -1.775 local terms energy: -227.820235 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1396.975013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.975013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.975013 (E_RNA) where: Base-Base interactions energy: -831.673 where: short stacking energy: -362.159 Base-Backbone interact. energy: -0.902 local terms energy: -384.399847 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -57.072 tors. eta vs tors. theta energy: -113.421 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1396.687635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.687635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.687635 (E_RNA) where: Base-Base interactions energy: -832.264 where: short stacking energy: -386.021 Base-Backbone interact. energy: -1.254 local terms energy: -383.170001 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -69.465 flat angles C4'-P-C4' energy: -75.410 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -117.653 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1330.084641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.084641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.684641 (E_RNA) where: Base-Base interactions energy: -791.115 where: short stacking energy: -340.600 Base-Backbone interact. energy: -0.561 local terms energy: -362.008301 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -104.799 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1318.551986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.551986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.151986 (E_RNA) where: Base-Base interactions energy: -776.039 where: short stacking energy: -350.972 Base-Backbone interact. energy: -0.850 local terms energy: -365.262855 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -78.602 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -110.302 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1128.378868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.378868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.978868 (E_RNA) where: Base-Base interactions energy: -651.638 where: short stacking energy: -276.685 Base-Backbone interact. energy: -1.322 local terms energy: -299.019010 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: -176.400 (S_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: -1070.808324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.808324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.408324 (E_RNA) where: Base-Base interactions energy: -599.178 where: short stacking energy: -241.901 Base-Backbone interact. energy: -0.575 local terms energy: -294.655239 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1025.582535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.582535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.582535 (E_RNA) where: Base-Base interactions energy: -566.536 where: short stacking energy: -238.945 Base-Backbone interact. energy: 0.394 local terms energy: -279.440696 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: -180.000 (S_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: 276 Temperature: 1.250000 Total energy: -1002.534584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.534584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.534584 (E_RNA) where: Base-Base interactions energy: -546.260 where: short stacking energy: -239.728 Base-Backbone interact. energy: -1.137 local terms energy: -275.137662 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -67.618 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: -180.000 (S_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: 276 Temperature: 1.300000 Total energy: -966.989062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.989062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.789062 (E_RNA) where: Base-Base interactions energy: -547.280 where: short stacking energy: -224.656 Base-Backbone interact. energy: -1.447 local terms energy: -240.062201 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -67.768 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -764.370234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.370234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.970234 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -183.605 Base-Backbone interact. energy: 1.229 local terms energy: -220.060013 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1390.573856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.573856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.373856 (E_RNA) where: Base-Base interactions energy: -836.154 where: short stacking energy: -365.108 Base-Backbone interact. energy: -1.087 local terms energy: -375.132991 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -114.319 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1346.438841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.438841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.438841 (E_RNA) where: Base-Base interactions energy: -826.201 where: short stacking energy: -349.968 Base-Backbone interact. energy: 0.915 local terms energy: -341.153398 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -104.826 Dist. restrs. and SS energy: -180.000 (S_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: 277 Temperature: 1.000000 Total energy: -1355.952586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.952586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.952586 (E_RNA) where: Base-Base interactions energy: -812.745 where: short stacking energy: -360.790 Base-Backbone interact. energy: -1.772 local terms energy: -361.435984 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -67.706 flat angles C4'-P-C4' energy: -75.622 flat angles P-C4'-P energy: -54.676 tors. eta vs tors. theta energy: -105.838 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1318.860620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.860620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.660620 (E_RNA) where: Base-Base interactions energy: -773.288 where: short stacking energy: -344.317 Base-Backbone interact. energy: -0.246 local terms energy: -367.126543 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -77.645 flat angles P-C4'-P energy: -55.536 tors. eta vs tors. theta energy: -106.676 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1127.387164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.387164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.387164 (E_RNA) where: Base-Base interactions energy: -642.918 where: short stacking energy: -273.349 Base-Backbone interact. energy: -0.805 local terms energy: -303.664544 where: bonds (distance) C4'-P energy: -70.877 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1043.926666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.926666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.726666 (E_RNA) where: Base-Base interactions energy: -584.972 where: short stacking energy: -240.128 Base-Backbone interact. energy: -2.633 local terms energy: -278.121497 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1070.962786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.962786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.962786 (E_RNA) where: Base-Base interactions energy: -617.936 where: short stacking energy: -261.022 Base-Backbone interact. energy: -1.226 local terms energy: -271.800353 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: -180.000 (S_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: 277 Temperature: 1.250000 Total energy: -1004.721347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.721347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.721347 (E_RNA) where: Base-Base interactions energy: -556.834 where: short stacking energy: -262.403 Base-Backbone interact. energy: -0.750 local terms energy: -267.137235 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -72.778 Dist. restrs. and SS energy: -180.000 (S_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: 277 Temperature: 1.300000 Total energy: -994.976151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.976151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.576151 (E_RNA) where: Base-Base interactions energy: -564.978 where: short stacking energy: -237.589 Base-Backbone interact. energy: -0.728 local terms energy: -252.869929 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -778.707764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.707764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.507764 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.629 local terms energy: -255.500651 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1389.908681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.908681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.908681 (E_RNA) where: Base-Base interactions energy: -823.737 where: short stacking energy: -364.629 Base-Backbone interact. energy: -0.520 local terms energy: -385.652104 where: bonds (distance) C4'-P energy: -65.785 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -61.011 tors. eta vs tors. theta energy: -116.112 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1354.865201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.865201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.665201 (E_RNA) where: Base-Base interactions energy: -818.162 where: short stacking energy: -358.279 Base-Backbone interact. energy: -0.358 local terms energy: -358.144539 where: bonds (distance) C4'-P energy: -63.318 bonds (distance) P-C4' energy: -64.714 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -102.496 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1337.825525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.825525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.625525 (E_RNA) where: Base-Base interactions energy: -796.875 where: short stacking energy: -354.403 Base-Backbone interact. energy: -0.134 local terms energy: -362.616535 where: bonds (distance) C4'-P energy: -73.706 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -72.559 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -109.514 Dist. restrs. and SS energy: -178.200 (S_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: 278 Temperature: 1.050000 Total energy: -1330.172590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.172590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.172590 (E_RNA) where: Base-Base interactions energy: -799.369 where: short stacking energy: -344.442 Base-Backbone interact. energy: -0.895 local terms energy: -349.907968 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -72.654 flat angles P-C4'-P energy: -53.830 tors. eta vs tors. theta energy: -108.422 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1167.100938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.100938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.100938 (E_RNA) where: Base-Base interactions energy: -666.908 where: short stacking energy: -295.254 Base-Backbone interact. energy: -1.365 local terms energy: -318.827933 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -82.665 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1083.825415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.825415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.825415 (E_RNA) where: Base-Base interactions energy: -600.346 where: short stacking energy: -257.435 Base-Backbone interact. energy: -3.147 local terms energy: -300.332547 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: -180.000 (S_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: 278 Temperature: 1.200000 Total energy: -1052.392233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.392233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.792233 (E_RNA) where: Base-Base interactions energy: -594.907 where: short stacking energy: -244.089 Base-Backbone interact. energy: 0.321 local terms energy: -283.206336 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: -174.600 (S_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: 278 Temperature: 1.250000 Total energy: -1000.773955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.773955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.573955 (E_RNA) where: Base-Base interactions energy: -539.784 where: short stacking energy: -233.620 Base-Backbone interact. energy: -0.292 local terms energy: -282.497691 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -976.369988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.369988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.169988 (E_RNA) where: Base-Base interactions energy: -539.628 where: short stacking energy: -233.898 Base-Backbone interact. energy: -0.498 local terms energy: -258.043446 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -779.971300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.971300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.771300 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -194.782 Base-Backbone interact. energy: 0.951 local terms energy: -226.459750 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1386.243075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.243075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.043075 (E_RNA) where: Base-Base interactions energy: -827.147 where: short stacking energy: -365.007 Base-Backbone interact. energy: -0.837 local terms energy: -380.059476 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -73.149 flat angles C4'-P-C4' energy: -72.658 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -119.679 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1387.053282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.053282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.853282 (E_RNA) where: Base-Base interactions energy: -823.412 where: short stacking energy: -369.387 Base-Backbone interact. energy: -0.099 local terms energy: -385.342692 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -86.759 flat angles P-C4'-P energy: -59.634 tors. eta vs tors. theta energy: -112.738 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1333.721312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.721312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.321312 (E_RNA) where: Base-Base interactions energy: -802.772 where: short stacking energy: -349.536 Base-Backbone interact. energy: -0.563 local terms energy: -353.986954 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -69.749 flat angles P-C4'-P energy: -52.282 tors. eta vs tors. theta energy: -99.848 Dist. restrs. and SS energy: -176.400 (S_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: 279 Temperature: 1.050000 Total energy: -1303.675299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.675299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.475299 (E_RNA) where: Base-Base interactions energy: -768.605 where: short stacking energy: -328.363 Base-Backbone interact. energy: -0.551 local terms energy: -356.318827 where: bonds (distance) C4'-P energy: -68.814 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -81.045 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -88.190 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1146.597785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.597785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.597785 (E_RNA) where: Base-Base interactions energy: -665.129 where: short stacking energy: -295.729 Base-Backbone interact. energy: -0.624 local terms energy: -300.844203 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: -180.000 (S_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: 279 Temperature: 1.150000 Total energy: -1105.075506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.075506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.475506 (E_RNA) where: Base-Base interactions energy: -633.959 where: short stacking energy: -258.168 Base-Backbone interact. energy: -2.401 local terms energy: -294.116347 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -64.949 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1028.739038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.739038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.339038 (E_RNA) where: Base-Base interactions energy: -569.936 where: short stacking energy: -243.227 Base-Backbone interact. energy: -0.398 local terms energy: -282.005353 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -65.803 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: -176.400 (S_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: 279 Temperature: 1.250000 Total energy: -1016.885409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.885409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.085409 (E_RNA) where: Base-Base interactions energy: -568.050 where: short stacking energy: -243.459 Base-Backbone interact. energy: 1.307 local terms energy: -277.342105 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: -172.800 (S_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: 279 Temperature: 1.300000 Total energy: -974.602370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.602370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.602370 (E_RNA) where: Base-Base interactions energy: -538.232 where: short stacking energy: -220.586 Base-Backbone interact. energy: 0.544 local terms energy: -256.915162 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -841.993396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.993396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.393396 (E_RNA) where: Base-Base interactions energy: -472.565 where: short stacking energy: -215.232 Base-Backbone interact. energy: 0.173 local terms energy: -249.001438 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1395.847326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.847326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.647326 (E_RNA) where: Base-Base interactions energy: -832.860 where: short stacking energy: -372.214 Base-Backbone interact. energy: -0.223 local terms energy: -384.564096 where: bonds (distance) C4'-P energy: -64.061 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -111.359 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1378.168714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.168714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.568714 (E_RNA) where: Base-Base interactions energy: -823.466 where: short stacking energy: -375.823 Base-Backbone interact. energy: -0.724 local terms energy: -379.379157 where: bonds (distance) C4'-P energy: -65.322 bonds (distance) P-C4' energy: -72.626 flat angles C4'-P-C4' energy: -75.052 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -113.899 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1327.660174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.660174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.660174 (E_RNA) where: Base-Base interactions energy: -794.110 where: short stacking energy: -338.068 Base-Backbone interact. energy: -0.281 local terms energy: -353.268746 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -96.697 Dist. restrs. and SS energy: -180.000 (S_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: 280 Temperature: 1.050000 Total energy: -1293.424759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.424759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.824759 (E_RNA) where: Base-Base interactions energy: -771.729 where: short stacking energy: -328.237 Base-Backbone interact. energy: -0.574 local terms energy: -346.521730 where: bonds (distance) C4'-P energy: -64.292 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -74.165 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -96.440 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1167.327101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.327101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.127101 (E_RNA) where: Base-Base interactions energy: -669.799 where: short stacking energy: -294.049 Base-Backbone interact. energy: 0.304 local terms energy: -319.632555 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -83.245 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1095.219768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.219768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.419768 (E_RNA) where: Base-Base interactions energy: -603.094 where: short stacking energy: -275.333 Base-Backbone interact. energy: -0.844 local terms energy: -318.482232 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1058.564321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.564321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.364321 (E_RNA) where: Base-Base interactions energy: -585.807 where: short stacking energy: -248.912 Base-Backbone interact. energy: -1.767 local terms energy: -292.790518 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1003.800265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.800265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.200265 (E_RNA) where: Base-Base interactions energy: -555.304 where: short stacking energy: -243.113 Base-Backbone interact. energy: 1.444 local terms energy: -275.339789 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: -174.600 (S_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: 280 Temperature: 1.300000 Total energy: -980.408665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.408665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.408665 (E_RNA) where: Base-Base interactions energy: -532.228 where: short stacking energy: -232.442 Base-Backbone interact. energy: -1.226 local terms energy: -266.954807 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -790.133583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.133583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.533583 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.154 local terms energy: -239.057258 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1402.651116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.651116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.451116 (E_RNA) where: Base-Base interactions energy: -843.596 where: short stacking energy: -390.219 Base-Backbone interact. energy: -0.573 local terms energy: -380.282577 where: bonds (distance) C4'-P energy: -67.997 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -78.917 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -113.289 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1379.945350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.945350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.745350 (E_RNA) where: Base-Base interactions energy: -829.120 where: short stacking energy: -365.446 Base-Backbone interact. energy: -0.867 local terms energy: -371.758546 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -111.342 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1308.937229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.937229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.537229 (E_RNA) where: Base-Base interactions energy: -796.537 where: short stacking energy: -343.157 Base-Backbone interact. energy: -0.214 local terms energy: -335.786714 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -72.467 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -101.930 Dist. restrs. and SS energy: -176.400 (S_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: 281 Temperature: 1.050000 Total energy: -1295.533421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.533421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.133421 (E_RNA) where: Base-Base interactions energy: -753.403 where: short stacking energy: -336.641 Base-Backbone interact. energy: -0.623 local terms energy: -365.107708 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -69.654 flat angles P-C4'-P energy: -56.869 tors. eta vs tors. theta energy: -103.039 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1160.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.815724 (E_RNA) where: Base-Base interactions energy: -661.252 where: short stacking energy: -284.968 Base-Backbone interact. energy: 0.572 local terms energy: -320.135603 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -52.709 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1065.362491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.362491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.762491 (E_RNA) where: Base-Base interactions energy: -611.745 where: short stacking energy: -267.119 Base-Backbone interact. energy: -0.953 local terms energy: -278.064243 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: -174.600 (S_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: 281 Temperature: 1.200000 Total energy: -1080.669280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.669280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.469280 (E_RNA) where: Base-Base interactions energy: -619.409 where: short stacking energy: -246.044 Base-Backbone interact. energy: 1.144 local terms energy: -284.203940 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1016.048776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.048776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.448776 (E_RNA) where: Base-Base interactions energy: -563.439 where: short stacking energy: -253.473 Base-Backbone interact. energy: 2.113 local terms energy: -280.122499 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1018.000629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.000629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.200629 (E_RNA) where: Base-Base interactions energy: -579.822 where: short stacking energy: -268.803 Base-Backbone interact. energy: 0.929 local terms energy: -266.307491 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -805.876154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.876154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.276154 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -188.493 Base-Backbone interact. energy: 0.530 local terms energy: -245.968589 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1394.748043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.748043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.548043 (E_RNA) where: Base-Base interactions energy: -826.794 where: short stacking energy: -383.922 Base-Backbone interact. energy: -0.369 local terms energy: -389.384793 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -83.255 flat angles P-C4'-P energy: -56.751 tors. eta vs tors. theta energy: -122.344 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1373.222322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.222322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.222322 (E_RNA) where: Base-Base interactions energy: -813.212 where: short stacking energy: -362.637 Base-Backbone interact. energy: 0.869 local terms energy: -380.879302 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -66.533 flat angles C4'-P-C4' energy: -71.947 flat angles P-C4'-P energy: -61.287 tors. eta vs tors. theta energy: -114.113 Dist. restrs. and SS energy: -180.000 (S_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: 282 Temperature: 1.000000 Total energy: -1341.505132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.505132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.305132 (E_RNA) where: Base-Base interactions energy: -790.463 where: short stacking energy: -334.413 Base-Backbone interact. energy: -0.573 local terms energy: -372.268279 where: bonds (distance) C4'-P energy: -67.135 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -79.495 flat angles P-C4'-P energy: -57.145 tors. eta vs tors. theta energy: -108.601 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1307.837428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.837428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.837428 (E_RNA) where: Base-Base interactions energy: -793.079 where: short stacking energy: -333.179 Base-Backbone interact. energy: -0.864 local terms energy: -333.894730 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -63.200 flat angles C4'-P-C4' energy: -80.233 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -91.816 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1182.055576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.055576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.055576 (E_RNA) where: Base-Base interactions energy: -673.716 where: short stacking energy: -293.989 Base-Backbone interact. energy: -0.478 local terms energy: -327.861814 where: bonds (distance) C4'-P energy: -66.870 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -83.552 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1076.049044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.049044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.049044 (E_RNA) where: Base-Base interactions energy: -592.820 where: short stacking energy: -265.658 Base-Backbone interact. energy: 0.519 local terms energy: -303.747583 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -75.293 Dist. restrs. and SS energy: -180.000 (S_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: 282 Temperature: 1.200000 Total energy: -1098.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.927174 (E_RNA) where: Base-Base interactions energy: -634.035 where: short stacking energy: -264.131 Base-Backbone interact. energy: -1.305 local terms energy: -288.587364 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -63.533 flat angles C4'-P-C4' energy: -64.063 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1002.549195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.549195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.949195 (E_RNA) where: Base-Base interactions energy: -568.504 where: short stacking energy: -246.457 Base-Backbone interact. energy: 1.083 local terms energy: -260.528150 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -64.656 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -997.395010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.395010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.995010 (E_RNA) where: Base-Base interactions energy: -563.429 where: short stacking energy: -244.587 Base-Backbone interact. energy: 1.151 local terms energy: -258.717312 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -819.686091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.686091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.086091 (E_RNA) where: Base-Base interactions energy: -452.853 where: short stacking energy: -209.032 Base-Backbone interact. energy: 1.781 local terms energy: -257.014258 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1399.207888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.207888 (E_RNA) where: Base-Base interactions energy: -813.645 where: short stacking energy: -364.367 Base-Backbone interact. energy: -0.777 local terms energy: -404.785969 where: bonds (distance) C4'-P energy: -76.533 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -79.649 flat angles P-C4'-P energy: -61.158 tors. eta vs tors. theta energy: -121.016 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1382.447293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.447293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.247293 (E_RNA) where: Base-Base interactions energy: -837.236 where: short stacking energy: -371.702 Base-Backbone interact. energy: -0.172 local terms energy: -366.839660 where: bonds (distance) C4'-P energy: -72.799 bonds (distance) P-C4' energy: -63.010 flat angles C4'-P-C4' energy: -68.115 flat angles P-C4'-P energy: -47.039 tors. eta vs tors. theta energy: -115.876 Dist. restrs. and SS energy: -178.200 (S_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: 283 Temperature: 1.000000 Total energy: -1355.667821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.667821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.667821 (E_RNA) where: Base-Base interactions energy: -798.692 where: short stacking energy: -358.383 Base-Backbone interact. energy: -0.291 local terms energy: -376.685117 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -78.929 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -115.775 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1286.117083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.117083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.917083 (E_RNA) where: Base-Base interactions energy: -777.474 where: short stacking energy: -326.344 Base-Backbone interact. energy: -1.038 local terms energy: -329.404365 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1173.034672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.034672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.634672 (E_RNA) where: Base-Base interactions energy: -680.256 where: short stacking energy: -300.898 Base-Backbone interact. energy: -0.423 local terms energy: -315.955768 where: bonds (distance) C4'-P energy: -63.227 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -52.266 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1058.953471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.953471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.353471 (E_RNA) where: Base-Base interactions energy: -584.928 where: short stacking energy: -258.232 Base-Backbone interact. energy: -1.138 local terms energy: -298.287095 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: -174.600 (S_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: 283 Temperature: 1.200000 Total energy: -1083.808509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.808509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.608509 (E_RNA) where: Base-Base interactions energy: -612.141 where: short stacking energy: -254.527 Base-Backbone interact. energy: 4.161 local terms energy: -297.628928 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -63.224 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1000.819410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.819410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.419410 (E_RNA) where: Base-Base interactions energy: -562.347 where: short stacking energy: -225.907 Base-Backbone interact. energy: -1.118 local terms energy: -260.953847 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -982.585079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.585079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.985079 (E_RNA) where: Base-Base interactions energy: -541.675 where: short stacking energy: -230.555 Base-Backbone interact. energy: -1.695 local terms energy: -264.614528 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -820.234132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.234132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.434132 (E_RNA) where: Base-Base interactions energy: -454.579 where: short stacking energy: -199.667 Base-Backbone interact. energy: -1.938 local terms energy: -244.917470 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1381.819702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.819702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.619702 (E_RNA) where: Base-Base interactions energy: -821.897 where: short stacking energy: -372.641 Base-Backbone interact. energy: 0.327 local terms energy: -382.049373 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -77.108 flat angles P-C4'-P energy: -52.789 tors. eta vs tors. theta energy: -113.201 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1379.845084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.845084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.845084 (E_RNA) where: Base-Base interactions energy: -837.598 where: short stacking energy: -359.844 Base-Backbone interact. energy: 0.287 local terms energy: -362.534852 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -117.087 Dist. restrs. and SS energy: -180.000 (S_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: 284 Temperature: 1.000000 Total energy: -1348.560766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.560766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.160766 (E_RNA) where: Base-Base interactions energy: -798.085 where: short stacking energy: -357.644 Base-Backbone interact. energy: -0.097 local terms energy: -373.979253 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -71.397 flat angles C4'-P-C4' energy: -75.537 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -114.627 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1272.758994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.758994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.758994 (E_RNA) where: Base-Base interactions energy: -760.597 where: short stacking energy: -326.004 Base-Backbone interact. energy: -0.204 local terms energy: -331.957616 where: bonds (distance) C4'-P energy: -64.694 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -88.140 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1201.296424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.296424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.896424 (E_RNA) where: Base-Base interactions energy: -681.845 where: short stacking energy: -296.478 Base-Backbone interact. energy: -2.189 local terms energy: -340.863140 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -90.514 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1124.041868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.041868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.841868 (E_RNA) where: Base-Base interactions energy: -629.198 where: short stacking energy: -275.496 Base-Backbone interact. energy: -1.074 local terms energy: -315.570323 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -76.989 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1072.618362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.618362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.418362 (E_RNA) where: Base-Base interactions energy: -610.460 where: short stacking energy: -256.728 Base-Backbone interact. energy: -2.002 local terms energy: -281.956025 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1018.225919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.225919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.025919 (E_RNA) where: Base-Base interactions energy: -577.093 where: short stacking energy: -250.098 Base-Backbone interact. energy: 0.921 local terms energy: -263.853656 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1021.138782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.138782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.538782 (E_RNA) where: Base-Base interactions energy: -546.784 where: short stacking energy: -242.821 Base-Backbone interact. energy: -0.756 local terms energy: -298.998503 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -785.596572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.596572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.796572 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -193.269 Base-Backbone interact. energy: 0.299 local terms energy: -233.113762 where: bonds (distance) C4'-P energy: -61.402 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1384.719152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.719152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.719152 (E_RNA) where: Base-Base interactions energy: -821.891 where: short stacking energy: -369.537 Base-Backbone interact. energy: -0.284 local terms energy: -382.544772 where: bonds (distance) C4'-P energy: -72.208 bonds (distance) P-C4' energy: -69.697 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -113.254 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1377.911124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.911124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.711124 (E_RNA) where: Base-Base interactions energy: -833.411 where: short stacking energy: -370.183 Base-Backbone interact. energy: 0.036 local terms energy: -366.335602 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -69.182 flat angles C4'-P-C4' energy: -73.625 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -110.376 Dist. restrs. and SS energy: -178.200 (S_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: 285 Temperature: 1.000000 Total energy: -1334.189572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.189572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.789572 (E_RNA) where: Base-Base interactions energy: -796.741 where: short stacking energy: -348.794 Base-Backbone interact. energy: -0.277 local terms energy: -360.771710 where: bonds (distance) C4'-P energy: -64.970 bonds (distance) P-C4' energy: -68.949 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -106.574 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1216.701893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.701893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.301893 (E_RNA) where: Base-Base interactions energy: -718.017 where: short stacking energy: -315.174 Base-Backbone interact. energy: 0.410 local terms energy: -322.694276 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -64.846 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -88.687 Dist. restrs. and SS energy: -176.400 (S_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: 285 Temperature: 1.100000 Total energy: -1264.814088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.814088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.614088 (E_RNA) where: Base-Base interactions energy: -760.625 where: short stacking energy: -322.856 Base-Backbone interact. energy: -0.387 local terms energy: -325.601261 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -78.523 flat angles P-C4'-P energy: -50.601 tors. eta vs tors. theta energy: -95.265 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1111.501607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.501607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.501607 (E_RNA) where: Base-Base interactions energy: -622.782 where: short stacking energy: -251.035 Base-Backbone interact. energy: 0.145 local terms energy: -308.864107 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -48.411 tors. eta vs tors. theta energy: -71.826 Dist. restrs. and SS energy: -180.000 (S_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: 285 Temperature: 1.200000 Total energy: -1069.066445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.066445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.866445 (E_RNA) where: Base-Base interactions energy: -629.752 where: short stacking energy: -266.157 Base-Backbone interact. energy: 0.077 local terms energy: -261.191455 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -999.643622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.643622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.443622 (E_RNA) where: Base-Base interactions energy: -555.456 where: short stacking energy: -242.785 Base-Backbone interact. energy: -0.307 local terms energy: -265.680019 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1002.989833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.989833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.989833 (E_RNA) where: Base-Base interactions energy: -547.740 where: short stacking energy: -232.567 Base-Backbone interact. energy: -0.446 local terms energy: -274.803977 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -789.559531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.559531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.959531 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -185.540 Base-Backbone interact. energy: -1.370 local terms energy: -241.637219 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1395.418397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.418397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.218397 (E_RNA) where: Base-Base interactions energy: -826.325 where: short stacking energy: -364.988 Base-Backbone interact. energy: -0.246 local terms energy: -390.647348 where: bonds (distance) C4'-P energy: -73.717 bonds (distance) P-C4' energy: -73.125 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -106.678 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1397.336919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.336919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.136919 (E_RNA) where: Base-Base interactions energy: -849.663 where: short stacking energy: -383.748 Base-Backbone interact. energy: -0.125 local terms energy: -369.348414 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -118.692 Dist. restrs. and SS energy: -178.200 (S_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: 286 Temperature: 1.000000 Total energy: -1353.264045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.264045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.264045 (E_RNA) where: Base-Base interactions energy: -803.645 where: short stacking energy: -348.490 Base-Backbone interact. energy: 2.260 local terms energy: -371.878693 where: bonds (distance) C4'-P energy: -63.997 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -82.222 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -108.655 Dist. restrs. and SS energy: -180.000 (S_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: 286 Temperature: 1.050000 Total energy: -1225.550878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.550878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.550878 (E_RNA) where: Base-Base interactions energy: -698.617 where: short stacking energy: -288.834 Base-Backbone interact. energy: 0.110 local terms energy: -347.043156 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -75.968 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: -180.000 (S_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: 286 Temperature: 1.100000 Total energy: -1245.114343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.114343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.314343 (E_RNA) where: Base-Base interactions energy: -739.262 where: short stacking energy: -315.639 Base-Backbone interact. energy: -0.888 local terms energy: -332.164130 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1088.036282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.036282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.236282 (E_RNA) where: Base-Base interactions energy: -604.751 where: short stacking energy: -264.921 Base-Backbone interact. energy: 0.173 local terms energy: -310.658201 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -172.800 (S_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: 286 Temperature: 1.200000 Total energy: -1082.899531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.899531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.899531 (E_RNA) where: Base-Base interactions energy: -622.635 where: short stacking energy: -271.087 Base-Backbone interact. energy: 0.405 local terms energy: -280.669682 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1002.951434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.951434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.751434 (E_RNA) where: Base-Base interactions energy: -544.626 where: short stacking energy: -237.998 Base-Backbone interact. energy: -0.617 local terms energy: -279.508593 where: bonds (distance) C4'-P energy: -62.111 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -968.453073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.453073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.853073 (E_RNA) where: Base-Base interactions energy: -534.420 where: short stacking energy: -216.973 Base-Backbone interact. energy: 0.823 local terms energy: -260.255456 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -788.417672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.417672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.817672 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -176.395 Base-Backbone interact. energy: 0.034 local terms energy: -243.671800 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1407.145233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.145233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.145233 (E_RNA) where: Base-Base interactions energy: -832.953 where: short stacking energy: -379.137 Base-Backbone interact. energy: -0.580 local terms energy: -393.612279 where: bonds (distance) C4'-P energy: -68.391 bonds (distance) P-C4' energy: -75.005 flat angles C4'-P-C4' energy: -79.369 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -114.518 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1383.256979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.256979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.056979 (E_RNA) where: Base-Base interactions energy: -809.548 where: short stacking energy: -350.498 Base-Backbone interact. energy: -0.214 local terms energy: -395.295479 where: bonds (distance) C4'-P energy: -72.464 bonds (distance) P-C4' energy: -75.808 flat angles C4'-P-C4' energy: -79.586 flat angles P-C4'-P energy: -57.140 tors. eta vs tors. theta energy: -110.297 Dist. restrs. and SS energy: -178.200 (S_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: 287 Temperature: 1.000000 Total energy: -1316.837983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.837983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.837983 (E_RNA) where: Base-Base interactions energy: -779.762 where: short stacking energy: -342.227 Base-Backbone interact. energy: -0.136 local terms energy: -356.939977 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -73.589 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -112.493 Dist. restrs. and SS energy: -180.000 (S_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: 287 Temperature: 1.050000 Total energy: -1207.171467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.171467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.571467 (E_RNA) where: Base-Base interactions energy: -712.015 where: short stacking energy: -313.565 Base-Backbone interact. energy: -1.383 local terms energy: -319.173931 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -82.917 Dist. restrs. and SS energy: -174.600 (S_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: 287 Temperature: 1.100000 Total energy: -1245.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.527803 (E_RNA) where: Base-Base interactions energy: -747.032 where: short stacking energy: -332.197 Base-Backbone interact. energy: -0.656 local terms energy: -322.840284 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -75.502 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -90.666 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1061.962439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.962439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.362439 (E_RNA) where: Base-Base interactions energy: -593.038 where: short stacking energy: -249.515 Base-Backbone interact. energy: 0.547 local terms energy: -294.871579 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: -174.600 (S_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: 287 Temperature: 1.200000 Total energy: -1054.306164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.306164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.106164 (E_RNA) where: Base-Base interactions energy: -576.689 where: short stacking energy: -252.974 Base-Backbone interact. energy: -1.478 local terms energy: -297.938512 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1006.316016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.316016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.116016 (E_RNA) where: Base-Base interactions energy: -554.685 where: short stacking energy: -235.915 Base-Backbone interact. energy: -0.788 local terms energy: -272.643411 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -984.589331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.589331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.989331 (E_RNA) where: Base-Base interactions energy: -540.601 where: short stacking energy: -224.024 Base-Backbone interact. energy: -0.420 local terms energy: -268.968742 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -51.448 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -796.069749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.069749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.069749 (E_RNA) where: Base-Base interactions energy: -473.700 where: short stacking energy: -207.977 Base-Backbone interact. energy: 3.072 local terms energy: -208.441442 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1417.039924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.039924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.039924 (E_RNA) where: Base-Base interactions energy: -838.632 where: short stacking energy: -377.723 Base-Backbone interact. energy: -0.293 local terms energy: -398.114356 where: bonds (distance) C4'-P energy: -73.938 bonds (distance) P-C4' energy: -73.265 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -119.552 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1392.871724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.871724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.671724 (E_RNA) where: Base-Base interactions energy: -841.858 where: short stacking energy: -355.006 Base-Backbone interact. energy: 0.184 local terms energy: -372.998037 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -70.490 flat angles C4'-P-C4' energy: -76.124 flat angles P-C4'-P energy: -51.237 tors. eta vs tors. theta energy: -108.063 Dist. restrs. and SS energy: -178.200 (S_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: 288 Temperature: 1.000000 Total energy: -1349.560552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.560552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.960552 (E_RNA) where: Base-Base interactions energy: -798.715 where: short stacking energy: -351.397 Base-Backbone interact. energy: -1.022 local terms energy: -375.223776 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -115.756 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1231.073914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.073914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.673914 (E_RNA) where: Base-Base interactions energy: -722.481 where: short stacking energy: -325.899 Base-Backbone interact. energy: -0.604 local terms energy: -331.589039 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -85.983 Dist. restrs. and SS energy: -176.400 (S_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: 288 Temperature: 1.100000 Total energy: -1245.469040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.469040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.269040 (E_RNA) where: Base-Base interactions energy: -737.559 where: short stacking energy: -295.754 Base-Backbone interact. energy: 1.121 local terms energy: -330.830518 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -72.564 flat angles P-C4'-P energy: -51.490 tors. eta vs tors. theta energy: -88.450 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1045.238564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.238564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.638564 (E_RNA) where: Base-Base interactions energy: -587.237 where: short stacking energy: -245.900 Base-Backbone interact. energy: -1.122 local terms energy: -282.279370 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: -174.600 (S_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: 288 Temperature: 1.200000 Total energy: -1020.756106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.756106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.156106 (E_RNA) where: Base-Base interactions energy: -552.314 where: short stacking energy: -256.186 Base-Backbone interact. energy: -0.446 local terms energy: -293.395550 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1012.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.070966 (E_RNA) where: Base-Base interactions energy: -562.590 where: short stacking energy: -241.662 Base-Backbone interact. energy: 4.028 local terms energy: -277.508664 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -71.327 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -990.707452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.707452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.307452 (E_RNA) where: Base-Base interactions energy: -537.631 where: short stacking energy: -223.496 Base-Backbone interact. energy: -1.646 local terms energy: -275.030231 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -770.754889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.754889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.354889 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -189.875 Base-Backbone interact. energy: -1.169 local terms energy: -232.808431 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1394.581719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.581719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.581719 (E_RNA) where: Base-Base interactions energy: -852.640 where: short stacking energy: -356.732 Base-Backbone interact. energy: -0.342 local terms energy: -361.599293 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -69.633 flat angles C4'-P-C4' energy: -73.997 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -107.719 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1360.416012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.416012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.216012 (E_RNA) where: Base-Base interactions energy: -832.045 where: short stacking energy: -360.159 Base-Backbone interact. energy: 0.019 local terms energy: -350.190241 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -113.535 Dist. restrs. and SS energy: -178.200 (S_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: 289 Temperature: 1.000000 Total energy: -1344.981054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.981054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.381054 (E_RNA) where: Base-Base interactions energy: -806.717 where: short stacking energy: -353.303 Base-Backbone interact. energy: -0.789 local terms energy: -362.875335 where: bonds (distance) C4'-P energy: -71.433 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -109.220 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1295.076594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.076594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.876594 (E_RNA) where: Base-Base interactions energy: -786.098 where: short stacking energy: -322.670 Base-Backbone interact. energy: -0.191 local terms energy: -330.588199 where: bonds (distance) C4'-P energy: -66.853 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -84.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1231.569721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.569721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.769721 (E_RNA) where: Base-Base interactions energy: -713.565 where: short stacking energy: -305.611 Base-Backbone interact. energy: -0.691 local terms energy: -344.514013 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -92.880 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1057.126818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.126818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.126818 (E_RNA) where: Base-Base interactions energy: -572.046 where: short stacking energy: -257.835 Base-Backbone interact. energy: -2.274 local terms energy: -302.806837 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: -180.000 (S_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: 289 Temperature: 1.200000 Total energy: -1039.100735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.100735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.900735 (E_RNA) where: Base-Base interactions energy: -568.441 where: short stacking energy: -261.233 Base-Backbone interact. energy: -0.408 local terms energy: -292.052078 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -70.611 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1019.980865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.980865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.780865 (E_RNA) where: Base-Base interactions energy: -576.297 where: short stacking energy: -247.006 Base-Backbone interact. energy: -1.371 local terms energy: -264.112969 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -993.641583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.641583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.241583 (E_RNA) where: Base-Base interactions energy: -535.254 where: short stacking energy: -230.809 Base-Backbone interact. energy: -0.715 local terms energy: -281.273206 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -804.532784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.532784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.932784 (E_RNA) where: Base-Base interactions energy: -454.132 where: short stacking energy: -200.682 Base-Backbone interact. energy: 2.051 local terms energy: -231.850957 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1418.413466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.413466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.413466 (E_RNA) where: Base-Base interactions energy: -842.482 where: short stacking energy: -387.466 Base-Backbone interact. energy: -0.503 local terms energy: -395.429086 where: bonds (distance) C4'-P energy: -68.065 bonds (distance) P-C4' energy: -72.786 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -115.733 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1358.176579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.176579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.976579 (E_RNA) where: Base-Base interactions energy: -819.366 where: short stacking energy: -362.760 Base-Backbone interact. energy: -1.315 local terms energy: -359.295629 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -108.960 Dist. restrs. and SS energy: -178.200 (S_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: 290 Temperature: 1.000000 Total energy: -1347.834704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.834704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.634704 (E_RNA) where: Base-Base interactions energy: -821.967 where: short stacking energy: -347.763 Base-Backbone interact. energy: -0.679 local terms energy: -346.988404 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -111.740 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1306.166867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.166867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.166867 (E_RNA) where: Base-Base interactions energy: -786.165 where: short stacking energy: -341.825 Base-Backbone interact. energy: 2.102 local terms energy: -342.104616 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -98.646 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1211.937241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.937241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.937241 (E_RNA) where: Base-Base interactions energy: -690.592 where: short stacking energy: -301.954 Base-Backbone interact. energy: -0.808 local terms energy: -340.536803 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -51.367 tors. eta vs tors. theta energy: -95.085 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1045.725302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.725302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.325302 (E_RNA) where: Base-Base interactions energy: -552.241 where: short stacking energy: -233.200 Base-Backbone interact. energy: 1.126 local terms energy: -318.210273 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -71.081 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: -176.400 (S_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: 290 Temperature: 1.200000 Total energy: -1032.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.818597 (E_RNA) where: Base-Base interactions energy: -590.089 where: short stacking energy: -258.757 Base-Backbone interact. energy: -0.742 local terms energy: -262.987531 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -55.726 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1000.793130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.793130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.193130 (E_RNA) where: Base-Base interactions energy: -551.185 where: short stacking energy: -237.153 Base-Backbone interact. energy: -0.410 local terms energy: -274.598347 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -967.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.078482 (E_RNA) where: Base-Base interactions energy: -536.750 where: short stacking energy: -219.583 Base-Backbone interact. energy: -1.854 local terms energy: -256.474717 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -816.876623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.876623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.276623 (E_RNA) where: Base-Base interactions energy: -458.689 where: short stacking energy: -209.645 Base-Backbone interact. energy: -0.856 local terms energy: -236.731510 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1418.552292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.552292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.952292 (E_RNA) where: Base-Base interactions energy: -852.885 where: short stacking energy: -397.430 Base-Backbone interact. energy: -0.701 local terms energy: -390.366335 where: bonds (distance) C4'-P energy: -74.179 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -76.030 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -119.701 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1382.435033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.435033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.435033 (E_RNA) where: Base-Base interactions energy: -823.347 where: short stacking energy: -355.781 Base-Backbone interact. energy: -1.318 local terms energy: -377.770649 where: bonds (distance) C4'-P energy: -66.426 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -78.164 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -112.165 Dist. restrs. and SS energy: -180.000 (S_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: 291 Temperature: 1.000000 Total energy: -1334.878100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.878100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.678100 (E_RNA) where: Base-Base interactions energy: -773.337 where: short stacking energy: -344.589 Base-Backbone interact. energy: -0.714 local terms energy: -382.627762 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -67.936 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -58.927 tors. eta vs tors. theta energy: -109.857 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1317.569507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.569507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.569507 (E_RNA) where: Base-Base interactions energy: -793.838 where: short stacking energy: -338.074 Base-Backbone interact. energy: -0.385 local terms energy: -343.346453 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -96.449 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1195.494079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.494079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.294079 (E_RNA) where: Base-Base interactions energy: -693.704 where: short stacking energy: -310.464 Base-Backbone interact. energy: -0.803 local terms energy: -322.787615 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -71.679 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -93.075 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1064.411424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.411424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.611424 (E_RNA) where: Base-Base interactions energy: -589.290 where: short stacking energy: -270.709 Base-Backbone interact. energy: -0.966 local terms energy: -301.354542 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: -172.800 (S_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: 291 Temperature: 1.200000 Total energy: -1050.572741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.572741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.772741 (E_RNA) where: Base-Base interactions energy: -579.904 where: short stacking energy: -257.848 Base-Backbone interact. energy: -0.664 local terms energy: -297.204574 where: bonds (distance) C4'-P energy: -58.935 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -49.119 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1002.491096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.491096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.091096 (E_RNA) where: Base-Base interactions energy: -548.633 where: short stacking energy: -238.423 Base-Backbone interact. energy: 3.189 local terms energy: -280.647347 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -968.070212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.070212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.870212 (E_RNA) where: Base-Base interactions energy: -537.413 where: short stacking energy: -234.037 Base-Backbone interact. energy: -0.602 local terms energy: -260.855163 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -786.803544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.803544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.203544 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -184.603 Base-Backbone interact. energy: 2.012 local terms energy: -240.017965 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1398.008121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.008121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.808121 (E_RNA) where: Base-Base interactions energy: -818.128 where: short stacking energy: -369.937 Base-Backbone interact. energy: -0.430 local terms energy: -401.249715 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -72.202 flat angles C4'-P-C4' energy: -81.707 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -118.670 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1371.197952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.197952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.797952 (E_RNA) where: Base-Base interactions energy: -835.937 where: short stacking energy: -363.271 Base-Backbone interact. energy: -0.258 local terms energy: -358.603377 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -73.198 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -117.072 Dist. restrs. and SS energy: -176.400 (S_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: 292 Temperature: 1.000000 Total energy: -1330.610392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.610392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.210392 (E_RNA) where: Base-Base interactions energy: -797.512 where: short stacking energy: -359.760 Base-Backbone interact. energy: -0.391 local terms energy: -356.307312 where: bonds (distance) C4'-P energy: -66.683 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -52.400 tors. eta vs tors. theta energy: -105.749 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1293.724914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.724914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.324914 (E_RNA) where: Base-Base interactions energy: -799.216 where: short stacking energy: -332.123 Base-Backbone interact. energy: 0.023 local terms energy: -318.132029 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -72.764 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -96.837 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1195.541837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.541837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.341837 (E_RNA) where: Base-Base interactions energy: -685.743 where: short stacking energy: -303.926 Base-Backbone interact. energy: 0.303 local terms energy: -331.901567 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -70.924 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -90.635 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1062.062879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.062879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.662879 (E_RNA) where: Base-Base interactions energy: -604.062 where: short stacking energy: -259.402 Base-Backbone interact. energy: -0.899 local terms energy: -280.702244 where: bonds (distance) C4'-P energy: -63.750 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1065.650232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.650232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.250232 (E_RNA) where: Base-Base interactions energy: -607.377 where: short stacking energy: -274.313 Base-Backbone interact. energy: 1.828 local terms energy: -283.701304 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -72.114 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -990.661260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.661260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.461260 (E_RNA) where: Base-Base interactions energy: -503.660 where: short stacking energy: -218.296 Base-Backbone interact. energy: 2.434 local terms energy: -311.235347 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -70.186 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -67.364 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -981.439711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.439711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.839711 (E_RNA) where: Base-Base interactions energy: -548.323 where: short stacking energy: -230.297 Base-Backbone interact. energy: -1.088 local terms energy: -257.428782 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -761.947126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.947126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.347126 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -196.134 Base-Backbone interact. energy: 3.768 local terms energy: -211.211991 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -1409.696029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.696029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.696029 (E_RNA) where: Base-Base interactions energy: -844.474 where: short stacking energy: -377.899 Base-Backbone interact. energy: -0.841 local terms energy: -384.381333 where: bonds (distance) C4'-P energy: -71.308 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -73.519 flat angles P-C4'-P energy: -55.451 tors. eta vs tors. theta energy: -119.326 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1374.075914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.075914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.075914 (E_RNA) where: Base-Base interactions energy: -814.124 where: short stacking energy: -356.190 Base-Backbone interact. energy: -0.783 local terms energy: -379.168383 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -69.096 flat angles C4'-P-C4' energy: -84.250 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -108.443 Dist. restrs. and SS energy: -180.000 (S_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: 293 Temperature: 1.000000 Total energy: -1312.182117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.182117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.582117 (E_RNA) where: Base-Base interactions energy: -785.067 where: short stacking energy: -331.087 Base-Backbone interact. energy: -1.163 local terms energy: -351.352354 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -99.612 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1322.648855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.648855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.448855 (E_RNA) where: Base-Base interactions energy: -796.160 where: short stacking energy: -330.440 Base-Backbone interact. energy: -0.433 local terms energy: -347.855928 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -96.496 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1199.199358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.199358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.999358 (E_RNA) where: Base-Base interactions energy: -704.362 where: short stacking energy: -314.264 Base-Backbone interact. energy: -0.563 local terms energy: -316.074725 where: bonds (distance) C4'-P energy: -63.951 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -85.028 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1075.987069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.987069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.587069 (E_RNA) where: Base-Base interactions energy: -611.633 where: short stacking energy: -272.796 Base-Backbone interact. energy: -0.290 local terms energy: -287.664253 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1029.684751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.684751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.684751 (E_RNA) where: Base-Base interactions energy: -582.022 where: short stacking energy: -256.543 Base-Backbone interact. energy: -0.282 local terms energy: -267.380753 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -983.895327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.895327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.895327 (E_RNA) where: Base-Base interactions energy: -542.440 where: short stacking energy: -243.629 Base-Backbone interact. energy: -0.516 local terms energy: -260.939016 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -57.929 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -998.849830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.849830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.449830 (E_RNA) where: Base-Base interactions energy: -559.464 where: short stacking energy: -230.913 Base-Backbone interact. energy: -0.438 local terms energy: -262.547106 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -785.543120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.543120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.743120 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -186.063 Base-Backbone interact. energy: -0.536 local terms energy: -241.760588 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -1390.236684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.236684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.836684 (E_RNA) where: Base-Base interactions energy: -841.735 where: short stacking energy: -377.943 Base-Backbone interact. energy: -0.275 local terms energy: -371.827006 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -79.677 flat angles P-C4'-P energy: -58.031 tors. eta vs tors. theta energy: -105.211 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1362.706594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.706594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.306594 (E_RNA) where: Base-Base interactions energy: -814.079 where: short stacking energy: -351.525 Base-Backbone interact. energy: -0.755 local terms energy: -371.472899 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -74.009 flat angles P-C4'-P energy: -50.237 tors. eta vs tors. theta energy: -116.152 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1337.319496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.319496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.319496 (E_RNA) where: Base-Base interactions energy: -788.959 where: short stacking energy: -340.196 Base-Backbone interact. energy: -0.571 local terms energy: -367.789816 where: bonds (distance) C4'-P energy: -63.853 bonds (distance) P-C4' energy: -72.980 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -106.943 Dist. restrs. and SS energy: -180.000 (S_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: 294 Temperature: 1.050000 Total energy: -1289.987821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.987821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.787821 (E_RNA) where: Base-Base interactions energy: -768.523 where: short stacking energy: -335.131 Base-Backbone interact. energy: -1.059 local terms energy: -342.205067 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -90.951 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1218.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.749447 (E_RNA) where: Base-Base interactions energy: -720.897 where: short stacking energy: -326.185 Base-Backbone interact. energy: -1.152 local terms energy: -316.699887 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -91.549 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1057.395580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.395580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.995580 (E_RNA) where: Base-Base interactions energy: -580.170 where: short stacking energy: -257.297 Base-Backbone interact. energy: -2.093 local terms energy: -298.732687 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -72.195 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: -176.400 (S_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: 294 Temperature: 1.200000 Total energy: -1050.981502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.981502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.181502 (E_RNA) where: Base-Base interactions energy: -587.116 where: short stacking energy: -256.076 Base-Backbone interact. energy: -1.124 local terms energy: -289.941588 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -995.651014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.651014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.651014 (E_RNA) where: Base-Base interactions energy: -546.562 where: short stacking energy: -241.251 Base-Backbone interact. energy: -1.318 local terms energy: -267.770460 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1009.815096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.815096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.015096 (E_RNA) where: Base-Base interactions energy: -559.520 where: short stacking energy: -228.426 Base-Backbone interact. energy: 0.484 local terms energy: -277.978685 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -71.383 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -64.034 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -772.328974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.328974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.528974 (E_RNA) where: Base-Base interactions energy: -452.616 where: short stacking energy: -209.487 Base-Backbone interact. energy: -0.086 local terms energy: -200.826257 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -1387.872563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.872563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.872563 (E_RNA) where: Base-Base interactions energy: -827.708 where: short stacking energy: -357.821 Base-Backbone interact. energy: 1.113 local terms energy: -381.277616 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -70.669 flat angles C4'-P-C4' energy: -79.000 flat angles P-C4'-P energy: -53.483 tors. eta vs tors. theta energy: -112.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1366.462725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.462725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.262725 (E_RNA) where: Base-Base interactions energy: -819.095 where: short stacking energy: -344.872 Base-Backbone interact. energy: -0.834 local terms energy: -368.333295 where: bonds (distance) C4'-P energy: -68.678 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -76.495 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -98.365 Dist. restrs. and SS energy: -178.200 (S_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: 295 Temperature: 1.000000 Total energy: -1332.867682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.867682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.667682 (E_RNA) where: Base-Base interactions energy: -792.964 where: short stacking energy: -335.264 Base-Backbone interact. energy: -0.495 local terms energy: -361.208496 where: bonds (distance) C4'-P energy: -62.568 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -107.981 Dist. restrs. and SS energy: -178.200 (S_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: 295 Temperature: 1.050000 Total energy: -1280.617151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.617151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.417151 (E_RNA) where: Base-Base interactions energy: -744.912 where: short stacking energy: -326.438 Base-Backbone interact. energy: -0.238 local terms energy: -357.266981 where: bonds (distance) C4'-P energy: -67.956 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -52.533 tors. eta vs tors. theta energy: -96.628 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1210.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.608287 (E_RNA) where: Base-Base interactions energy: -694.753 where: short stacking energy: -305.514 Base-Backbone interact. energy: 1.099 local terms energy: -338.953817 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -92.805 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1138.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.516687 (E_RNA) where: Base-Base interactions energy: -671.449 where: short stacking energy: -284.431 Base-Backbone interact. energy: -1.776 local terms energy: -289.291742 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -77.642 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1063.376789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.376789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.576789 (E_RNA) where: Base-Base interactions energy: -583.120 where: short stacking energy: -266.514 Base-Backbone interact. energy: -0.109 local terms energy: -307.347291 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -66.876 flat angles P-C4'-P energy: -57.827 tors. eta vs tors. theta energy: -66.771 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -998.376682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.376682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.976682 (E_RNA) where: Base-Base interactions energy: -555.039 where: short stacking energy: -243.872 Base-Backbone interact. energy: 0.907 local terms energy: -267.845284 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1008.228101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.228101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.228101 (E_RNA) where: Base-Base interactions energy: -558.624 where: short stacking energy: -244.408 Base-Backbone interact. energy: -0.968 local terms energy: -268.635850 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -790.187073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.187073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.387073 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -182.329 Base-Backbone interact. energy: 2.752 local terms energy: -237.797675 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1398.019804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.019804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.819804 (E_RNA) where: Base-Base interactions energy: -841.932 where: short stacking energy: -361.827 Base-Backbone interact. energy: -0.694 local terms energy: -377.192878 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -79.524 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -108.656 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1372.665173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.665173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.665173 (E_RNA) where: Base-Base interactions energy: -827.425 where: short stacking energy: -361.326 Base-Backbone interact. energy: -0.125 local terms energy: -365.114877 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -114.178 Dist. restrs. and SS energy: -180.000 (S_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: 296 Temperature: 1.000000 Total energy: -1338.064876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.064876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.464876 (E_RNA) where: Base-Base interactions energy: -800.517 where: short stacking energy: -336.631 Base-Backbone interact. energy: -0.562 local terms energy: -362.385562 where: bonds (distance) C4'-P energy: -75.852 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -105.555 Dist. restrs. and SS energy: -174.600 (S_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: 296 Temperature: 1.050000 Total energy: -1311.527038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.527038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.127038 (E_RNA) where: Base-Base interactions energy: -776.445 where: short stacking energy: -342.854 Base-Backbone interact. energy: -0.040 local terms energy: -358.642253 where: bonds (distance) C4'-P energy: -68.081 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -75.864 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -104.735 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1187.364053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.364053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.964053 (E_RNA) where: Base-Base interactions energy: -688.454 where: short stacking energy: -306.545 Base-Backbone interact. energy: -0.933 local terms energy: -321.577358 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -89.502 Dist. restrs. and SS energy: -176.400 (S_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: -1145.873142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.873142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.273142 (E_RNA) where: Base-Base interactions energy: -659.815 where: short stacking energy: -287.543 Base-Backbone interact. energy: -0.191 local terms energy: -311.267630 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -69.585 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -83.116 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1022.975945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.975945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.575945 (E_RNA) where: Base-Base interactions energy: -555.761 where: short stacking energy: -250.577 Base-Backbone interact. energy: -0.492 local terms energy: -299.322862 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1007.554929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.554929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.154929 (E_RNA) where: Base-Base interactions energy: -566.653 where: short stacking energy: -237.788 Base-Backbone interact. energy: -1.157 local terms energy: -263.345358 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -993.844265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.844265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.244265 (E_RNA) where: Base-Base interactions energy: -554.024 where: short stacking energy: -234.324 Base-Backbone interact. energy: -1.188 local terms energy: -264.032061 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -802.816681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.816681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.816681 (E_RNA) where: Base-Base interactions energy: -462.337 where: short stacking energy: -195.119 Base-Backbone interact. energy: -0.582 local terms energy: -222.898010 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1365.267614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.267614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.267614 (E_RNA) where: Base-Base interactions energy: -826.267 where: short stacking energy: -347.333 Base-Backbone interact. energy: -1.341 local terms energy: -357.658898 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -68.043 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -93.170 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1360.530954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.530954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.330954 (E_RNA) where: Base-Base interactions energy: -819.779 where: short stacking energy: -362.406 Base-Backbone interact. energy: -0.030 local terms energy: -362.521978 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -65.324 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -110.264 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1367.730882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.730882 (E_RNA) where: Base-Base interactions energy: -828.698 where: short stacking energy: -355.672 Base-Backbone interact. energy: -0.362 local terms energy: -358.670370 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -79.365 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -111.130 Dist. restrs. and SS energy: -180.000 (S_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: 297 Temperature: 1.050000 Total energy: -1312.982256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.982256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.982256 (E_RNA) where: Base-Base interactions energy: -778.476 where: short stacking energy: -338.867 Base-Backbone interact. energy: 2.300 local terms energy: -356.805921 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -74.319 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -103.181 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1218.421285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.421285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.021285 (E_RNA) where: Base-Base interactions energy: -706.266 where: short stacking energy: -300.497 Base-Backbone interact. energy: 0.391 local terms energy: -336.145668 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -72.859 flat angles C4'-P-C4' energy: -70.646 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -90.459 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1060.374837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.374837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.374837 (E_RNA) where: Base-Base interactions energy: -593.489 where: short stacking energy: -256.160 Base-Backbone interact. energy: -0.718 local terms energy: -286.167912 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: -180.000 (S_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: 297 Temperature: 1.200000 Total energy: -1065.760976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.760976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.160976 (E_RNA) where: Base-Base interactions energy: -594.481 where: short stacking energy: -266.356 Base-Backbone interact. energy: -0.618 local terms energy: -296.062373 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -73.612 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1005.484961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.484961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.284961 (E_RNA) where: Base-Base interactions energy: -559.718 where: short stacking energy: -247.925 Base-Backbone interact. energy: -0.399 local terms energy: -267.167443 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -982.991146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.991146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.791146 (E_RNA) where: Base-Base interactions energy: -536.649 where: short stacking energy: -243.969 Base-Backbone interact. energy: 1.096 local terms energy: -269.238347 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -811.114065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.114065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.914065 (E_RNA) where: Base-Base interactions energy: -463.092 where: short stacking energy: -187.353 Base-Backbone interact. energy: 3.239 local terms energy: -236.061269 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1372.344402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.344402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.344402 (E_RNA) where: Base-Base interactions energy: -820.522 where: short stacking energy: -352.660 Base-Backbone interact. energy: -0.136 local terms energy: -371.686282 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -76.624 flat angles C4'-P-C4' energy: -72.030 flat angles P-C4'-P energy: -56.174 tors. eta vs tors. theta energy: -99.885 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1354.828365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.828365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.428365 (E_RNA) where: Base-Base interactions energy: -812.177 where: short stacking energy: -342.643 Base-Backbone interact. energy: -0.860 local terms energy: -365.390913 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -66.253 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -106.257 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1354.734429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.734429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.734429 (E_RNA) where: Base-Base interactions energy: -822.886 where: short stacking energy: -365.218 Base-Backbone interact. energy: -0.382 local terms energy: -351.466279 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -104.088 Dist. restrs. and SS energy: -180.000 (S_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: 298 Temperature: 1.050000 Total energy: -1324.460763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.460763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.860763 (E_RNA) where: Base-Base interactions energy: -789.873 where: short stacking energy: -339.208 Base-Backbone interact. energy: 0.492 local terms energy: -360.479200 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -55.175 tors. eta vs tors. theta energy: -106.957 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1213.822512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.822512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.622512 (E_RNA) where: Base-Base interactions energy: -714.347 where: short stacking energy: -313.609 Base-Backbone interact. energy: -1.630 local terms energy: -319.645545 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1039.092101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.092101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.692101 (E_RNA) where: Base-Base interactions energy: -563.278 where: short stacking energy: -244.212 Base-Backbone interact. energy: -0.735 local terms energy: -298.678871 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -67.310 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1045.491356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.491356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.291356 (E_RNA) where: Base-Base interactions energy: -600.491 where: short stacking energy: -252.701 Base-Backbone interact. energy: -0.274 local terms energy: -266.526352 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1044.788095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.788095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.388095 (E_RNA) where: Base-Base interactions energy: -594.792 where: short stacking energy: -244.003 Base-Backbone interact. energy: -2.161 local terms energy: -271.435157 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -988.610509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.610509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.410509 (E_RNA) where: Base-Base interactions energy: -541.746 where: short stacking energy: -233.379 Base-Backbone interact. energy: -1.111 local terms energy: -276.554214 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -821.681143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.681143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.281143 (E_RNA) where: Base-Base interactions energy: -459.231 where: short stacking energy: -191.125 Base-Backbone interact. energy: -0.415 local terms energy: -239.635286 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1361.789420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.789420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.589420 (E_RNA) where: Base-Base interactions energy: -821.383 where: short stacking energy: -356.803 Base-Backbone interact. energy: -1.124 local terms energy: -361.082184 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -69.456 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -108.095 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1372.634828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.634828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.634828 (E_RNA) where: Base-Base interactions energy: -827.351 where: short stacking energy: -366.572 Base-Backbone interact. energy: -0.133 local terms energy: -365.151352 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -111.113 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1368.691980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.691980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.091980 (E_RNA) where: Base-Base interactions energy: -824.616 where: short stacking energy: -368.746 Base-Backbone interact. energy: -0.042 local terms energy: -369.433835 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -117.692 Dist. restrs. and SS energy: -174.600 (S_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: 299 Temperature: 1.050000 Total energy: -1336.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.953991 (E_RNA) where: Base-Base interactions energy: -798.538 where: short stacking energy: -345.944 Base-Backbone interact. energy: -0.167 local terms energy: -359.249138 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -50.781 tors. eta vs tors. theta energy: -108.833 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1199.279091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.279091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.879091 (E_RNA) where: Base-Base interactions energy: -686.074 where: short stacking energy: -308.884 Base-Backbone interact. energy: -2.007 local terms energy: -334.797362 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -93.040 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1021.782736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.782736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.582736 (E_RNA) where: Base-Base interactions energy: -577.888 where: short stacking energy: -254.930 Base-Backbone interact. energy: -0.279 local terms energy: -274.415683 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1068.903064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.903064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.503064 (E_RNA) where: Base-Base interactions energy: -614.705 where: short stacking energy: -263.837 Base-Backbone interact. energy: -1.001 local terms energy: -276.797197 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1000.466033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.466033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.066033 (E_RNA) where: Base-Base interactions energy: -548.811 where: short stacking energy: -224.189 Base-Backbone interact. energy: -0.700 local terms energy: -274.554143 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -978.750639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.750639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.350639 (E_RNA) where: Base-Base interactions energy: -546.763 where: short stacking energy: -228.535 Base-Backbone interact. energy: -0.967 local terms energy: -254.621345 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -792.967589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.967589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.567589 (E_RNA) where: Base-Base interactions energy: -444.190 where: short stacking energy: -183.379 Base-Backbone interact. energy: 0.173 local terms energy: -226.550711 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1375.606888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.606888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.406888 (E_RNA) where: Base-Base interactions energy: -823.494 where: short stacking energy: -358.680 Base-Backbone interact. energy: -0.290 local terms energy: -373.622943 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -61.849 tors. eta vs tors. theta energy: -105.697 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1382.735562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.735562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.135562 (E_RNA) where: Base-Base interactions energy: -821.000 where: short stacking energy: -377.346 Base-Backbone interact. energy: -0.068 local terms energy: -387.066829 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -74.299 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -116.288 Dist. restrs. and SS energy: -174.600 (S_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: 300 Temperature: 1.000000 Total energy: -1354.234665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.234665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.234665 (E_RNA) where: Base-Base interactions energy: -801.543 where: short stacking energy: -363.571 Base-Backbone interact. energy: -0.322 local terms energy: -372.369715 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -62.946 flat angles C4'-P-C4' energy: -83.690 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -115.064 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1349.487020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.487020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.487020 (E_RNA) where: Base-Base interactions energy: -815.262 where: short stacking energy: -370.333 Base-Backbone interact. energy: -0.608 local terms energy: -353.617194 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -85.649 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -114.199 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1197.330243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.330243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.930243 (E_RNA) where: Base-Base interactions energy: -710.705 where: short stacking energy: -299.912 Base-Backbone interact. energy: -2.408 local terms energy: -307.816434 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -87.501 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1052.713512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.713512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.113512 (E_RNA) where: Base-Base interactions energy: -574.777 where: short stacking energy: -264.418 Base-Backbone interact. energy: -1.285 local terms energy: -302.051439 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1033.637224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.637224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.437224 (E_RNA) where: Base-Base interactions energy: -557.264 where: short stacking energy: -246.859 Base-Backbone interact. energy: -0.405 local terms energy: -297.768684 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -64.947 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -999.425525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.425525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.025525 (E_RNA) where: Base-Base interactions energy: -548.910 where: short stacking energy: -223.469 Base-Backbone interact. energy: -0.500 local terms energy: -273.615189 where: bonds (distance) C4'-P energy: -68.097 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -999.069959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.069959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469959 (E_RNA) where: Base-Base interactions energy: -570.471 where: short stacking energy: -251.949 Base-Backbone interact. energy: -1.250 local terms energy: -252.748291 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -775.402999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.402999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.002999 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.447 local terms energy: -240.557632 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1366.378522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.378522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.378522 (E_RNA) where: Base-Base interactions energy: -812.710 where: short stacking energy: -354.735 Base-Backbone interact. energy: -0.600 local terms energy: -373.068735 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -80.726 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -104.959 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1373.871692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.871692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.271692 (E_RNA) where: Base-Base interactions energy: -822.206 where: short stacking energy: -364.545 Base-Backbone interact. energy: -0.887 local terms energy: -376.178565 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -78.090 flat angles P-C4'-P energy: -54.433 tors. eta vs tors. theta energy: -112.477 Dist. restrs. and SS energy: -174.600 (S_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: 301 Temperature: 1.000000 Total energy: -1355.334541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.334541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.334541 (E_RNA) where: Base-Base interactions energy: -802.980 where: short stacking energy: -350.756 Base-Backbone interact. energy: -0.317 local terms energy: -372.037143 where: bonds (distance) C4'-P energy: -61.616 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -60.905 tors. eta vs tors. theta energy: -114.425 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1329.297602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.297602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.097602 (E_RNA) where: Base-Base interactions energy: -795.314 where: short stacking energy: -348.175 Base-Backbone interact. energy: -0.693 local terms energy: -355.090799 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -110.604 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1179.050681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.050681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.650681 (E_RNA) where: Base-Base interactions energy: -682.848 where: short stacking energy: -315.665 Base-Backbone interact. energy: -2.162 local terms energy: -317.639886 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -84.157 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1050.731153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.731153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.131153 (E_RNA) where: Base-Base interactions energy: -567.886 where: short stacking energy: -256.696 Base-Backbone interact. energy: 0.696 local terms energy: -308.942006 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1038.597032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.597032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.797032 (E_RNA) where: Base-Base interactions energy: -581.265 where: short stacking energy: -269.458 Base-Backbone interact. energy: -0.645 local terms energy: -283.887429 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1012.583942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.583942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.383942 (E_RNA) where: Base-Base interactions energy: -533.424 where: short stacking energy: -222.844 Base-Backbone interact. energy: -0.827 local terms energy: -300.132338 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -995.482805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.482805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.882805 (E_RNA) where: Base-Base interactions energy: -554.676 where: short stacking energy: -234.516 Base-Backbone interact. energy: 1.287 local terms energy: -267.493925 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -779.869406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.869406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.469406 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -182.078 Base-Backbone interact. energy: -1.181 local terms energy: -231.576254 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1389.003051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.003051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.003051 (E_RNA) where: Base-Base interactions energy: -825.247 where: short stacking energy: -368.247 Base-Backbone interact. energy: -0.545 local terms energy: -383.210997 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -66.200 flat angles C4'-P-C4' energy: -80.681 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -117.463 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1349.073632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.073632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.073632 (E_RNA) where: Base-Base interactions energy: -817.550 where: short stacking energy: -349.247 Base-Backbone interact. energy: -0.486 local terms energy: -351.037454 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -74.383 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -104.049 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1326.617586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.617586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.417586 (E_RNA) where: Base-Base interactions energy: -788.174 where: short stacking energy: -340.912 Base-Backbone interact. energy: -1.498 local terms energy: -358.745179 where: bonds (distance) C4'-P energy: -59.526 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -74.810 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -110.476 Dist. restrs. and SS energy: -178.200 (S_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: 302 Temperature: 1.050000 Total energy: -1319.099070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.099070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.099070 (E_RNA) where: Base-Base interactions energy: -781.469 where: short stacking energy: -353.358 Base-Backbone interact. energy: 0.068 local terms energy: -357.697694 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -76.665 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -110.271 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1209.895305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.895305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.895305 (E_RNA) where: Base-Base interactions energy: -700.203 where: short stacking energy: -294.148 Base-Backbone interact. energy: 0.279 local terms energy: -329.971446 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1047.573921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.573921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.373921 (E_RNA) where: Base-Base interactions energy: -587.407 where: short stacking energy: -263.235 Base-Backbone interact. energy: -2.060 local terms energy: -279.906910 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1044.655923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.655923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.055923 (E_RNA) where: Base-Base interactions energy: -588.187 where: short stacking energy: -253.405 Base-Backbone interact. energy: -1.667 local terms energy: -280.201436 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1024.580490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.580490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.580490 (E_RNA) where: Base-Base interactions energy: -573.012 where: short stacking energy: -247.442 Base-Backbone interact. energy: -0.433 local terms energy: -271.136301 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -967.425772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.425772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.425772 (E_RNA) where: Base-Base interactions energy: -531.631 where: short stacking energy: -211.246 Base-Backbone interact. energy: -0.871 local terms energy: -254.924348 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -793.468848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.468848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.268848 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -197.420 Base-Backbone interact. energy: -0.805 local terms energy: -247.227106 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1388.181357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.181357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.181357 (E_RNA) where: Base-Base interactions energy: -829.155 where: short stacking energy: -356.171 Base-Backbone interact. energy: -0.145 local terms energy: -378.881420 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -73.118 flat angles C4'-P-C4' energy: -78.198 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -111.344 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1351.882346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.882346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.882346 (E_RNA) where: Base-Base interactions energy: -807.108 where: short stacking energy: -346.121 Base-Backbone interact. energy: -0.462 local terms energy: -364.312391 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -74.186 flat angles C4'-P-C4' energy: -79.334 flat angles P-C4'-P energy: -59.193 tors. eta vs tors. theta energy: -100.478 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1350.208574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.208574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.808574 (E_RNA) where: Base-Base interactions energy: -801.680 where: short stacking energy: -346.924 Base-Backbone interact. energy: -2.643 local terms energy: -369.485519 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -65.541 flat angles C4'-P-C4' energy: -78.342 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -112.897 Dist. restrs. and SS energy: -176.400 (S_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: 303 Temperature: 1.050000 Total energy: -1328.842243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.842243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.842243 (E_RNA) where: Base-Base interactions energy: -790.353 where: short stacking energy: -353.780 Base-Backbone interact. energy: 0.920 local terms energy: -359.408566 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -116.470 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1210.877470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.877470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.477470 (E_RNA) where: Base-Base interactions energy: -711.293 where: short stacking energy: -311.794 Base-Backbone interact. energy: -0.177 local terms energy: -323.007680 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -75.249 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1049.233123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.233123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.233123 (E_RNA) where: Base-Base interactions energy: -564.856 where: short stacking energy: -252.991 Base-Backbone interact. energy: -0.333 local terms energy: -304.043535 where: bonds (distance) C4'-P energy: -64.291 bonds (distance) P-C4' energy: -63.217 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: -180.000 (S_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: 303 Temperature: 1.200000 Total energy: -1029.300983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.300983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.500983 (E_RNA) where: Base-Base interactions energy: -572.515 where: short stacking energy: -239.263 Base-Backbone interact. energy: -0.636 local terms energy: -283.350926 where: bonds (distance) C4'-P energy: -67.416 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1016.953320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.953320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.953320 (E_RNA) where: Base-Base interactions energy: -567.852 where: short stacking energy: -237.511 Base-Backbone interact. energy: 1.543 local terms energy: -270.644596 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -67.495 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -986.227124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.827124 (E_RNA) where: Base-Base interactions energy: -533.420 where: short stacking energy: -231.346 Base-Backbone interact. energy: -1.093 local terms energy: -275.314461 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -69.413 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -782.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.042912 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -178.692 Base-Backbone interact. energy: -1.874 local terms energy: -225.122895 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1389.464919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.464919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.464919 (E_RNA) where: Base-Base interactions energy: -831.012 where: short stacking energy: -359.198 Base-Backbone interact. energy: -1.477 local terms energy: -376.975409 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -78.252 flat angles P-C4'-P energy: -53.861 tors. eta vs tors. theta energy: -109.803 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1367.324630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.324630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.324630 (E_RNA) where: Base-Base interactions energy: -826.258 where: short stacking energy: -361.377 Base-Backbone interact. energy: 0.200 local terms energy: -361.266183 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -81.217 flat angles P-C4'-P energy: -55.298 tors. eta vs tors. theta energy: -105.862 Dist. restrs. and SS energy: -180.000 (S_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: 304 Temperature: 1.000000 Total energy: -1343.216095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.216095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.216095 (E_RNA) where: Base-Base interactions energy: -803.329 where: short stacking energy: -358.780 Base-Backbone interact. energy: -0.312 local terms energy: -359.574526 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -75.375 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1296.371896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.371896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.171896 (E_RNA) where: Base-Base interactions energy: -762.618 where: short stacking energy: -329.677 Base-Backbone interact. energy: -0.780 local terms energy: -354.774589 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -102.532 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1195.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.779612 (E_RNA) where: Base-Base interactions energy: -703.790 where: short stacking energy: -303.356 Base-Backbone interact. energy: -0.643 local terms energy: -311.346432 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -85.351 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1068.031327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.031327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.031327 (E_RNA) where: Base-Base interactions energy: -585.786 where: short stacking energy: -256.065 Base-Backbone interact. energy: -0.361 local terms energy: -301.884628 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -68.080 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1010.739493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.739493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.739493 (E_RNA) where: Base-Base interactions energy: -554.810 where: short stacking energy: -245.148 Base-Backbone interact. energy: -0.683 local terms energy: -275.246089 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -68.519 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1001.506444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.506444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.506444 (E_RNA) where: Base-Base interactions energy: -544.515 where: short stacking energy: -235.858 Base-Backbone interact. energy: 0.697 local terms energy: -277.687747 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -68.969 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -992.339377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.339377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.139377 (E_RNA) where: Base-Base interactions energy: -541.282 where: short stacking energy: -236.402 Base-Backbone interact. energy: -0.531 local terms energy: -272.325763 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -811.187247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.187247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.787247 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -192.681 Base-Backbone interact. energy: -0.839 local terms energy: -262.815854 where: bonds (distance) C4'-P energy: -65.713 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1402.816994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.816994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.816994 (E_RNA) where: Base-Base interactions energy: -827.882 where: short stacking energy: -359.543 Base-Backbone interact. energy: -0.510 local terms energy: -394.424784 where: bonds (distance) C4'-P energy: -74.443 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -112.583 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1363.476526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.476526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.276526 (E_RNA) where: Base-Base interactions energy: -816.800 where: short stacking energy: -362.495 Base-Backbone interact. energy: -0.082 local terms energy: -368.394520 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -67.495 flat angles C4'-P-C4' energy: -75.262 flat angles P-C4'-P energy: -52.610 tors. eta vs tors. theta energy: -111.055 Dist. restrs. and SS energy: -178.200 (S_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: 305 Temperature: 1.000000 Total energy: -1334.742229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.742229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.742229 (E_RNA) where: Base-Base interactions energy: -790.518 where: short stacking energy: -347.447 Base-Backbone interact. energy: -0.314 local terms energy: -363.910491 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -74.110 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -104.677 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1299.972818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.972818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.772818 (E_RNA) where: Base-Base interactions energy: -779.598 where: short stacking energy: -342.200 Base-Backbone interact. energy: -0.635 local terms energy: -341.539693 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -101.131 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1235.269008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.269008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.669008 (E_RNA) where: Base-Base interactions energy: -728.945 where: short stacking energy: -322.806 Base-Backbone interact. energy: -0.691 local terms energy: -331.033250 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -81.364 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -90.599 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1082.147901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.147901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.147901 (E_RNA) where: Base-Base interactions energy: -596.599 where: short stacking energy: -256.682 Base-Backbone interact. energy: -0.642 local terms energy: -304.907474 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -60.801 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: -180.000 (S_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: 305 Temperature: 1.200000 Total energy: -1032.956245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.956245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.556245 (E_RNA) where: Base-Base interactions energy: -560.361 where: short stacking energy: -249.010 Base-Backbone interact. energy: 0.818 local terms energy: -297.013229 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: -176.400 (S_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: 305 Temperature: 1.250000 Total energy: -993.534988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.534988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.334988 (E_RNA) where: Base-Base interactions energy: -534.693 where: short stacking energy: -219.695 Base-Backbone interact. energy: -0.513 local terms energy: -280.129833 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -983.258959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.258959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.058959 (E_RNA) where: Base-Base interactions energy: -542.480 where: short stacking energy: -227.988 Base-Backbone interact. energy: -0.920 local terms energy: -261.658927 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -823.146508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.146508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.546508 (E_RNA) where: Base-Base interactions energy: -447.294 where: short stacking energy: -190.056 Base-Backbone interact. energy: -2.563 local terms energy: -252.689078 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1381.467373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.467373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.267373 (E_RNA) where: Base-Base interactions energy: -822.732 where: short stacking energy: -349.610 Base-Backbone interact. energy: -0.139 local terms energy: -380.396172 where: bonds (distance) C4'-P energy: -68.139 bonds (distance) P-C4' energy: -71.799 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -99.389 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1367.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.405470 (E_RNA) where: Base-Base interactions energy: -815.820 where: short stacking energy: -348.323 Base-Backbone interact. energy: -1.085 local terms energy: -372.500027 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -72.591 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -110.339 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1334.931383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.931383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.131383 (E_RNA) where: Base-Base interactions energy: -817.678 where: short stacking energy: -358.770 Base-Backbone interact. energy: -0.335 local terms energy: -344.118230 where: bonds (distance) C4'-P energy: -63.398 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -107.435 Dist. restrs. and SS energy: -172.800 (S_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: 306 Temperature: 1.050000 Total energy: -1311.383017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.383017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.983017 (E_RNA) where: Base-Base interactions energy: -773.126 where: short stacking energy: -338.298 Base-Backbone interact. energy: -0.597 local terms energy: -361.260849 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -54.138 tors. eta vs tors. theta energy: -109.942 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1221.993169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.993169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.993169 (E_RNA) where: Base-Base interactions energy: -718.498 where: short stacking energy: -310.891 Base-Backbone interact. energy: 3.720 local terms energy: -327.215401 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -74.935 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1096.269827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.269827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.669827 (E_RNA) where: Base-Base interactions energy: -628.996 where: short stacking energy: -255.555 Base-Backbone interact. energy: 0.627 local terms energy: -293.301714 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1043.533934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.533934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.733934 (E_RNA) where: Base-Base interactions energy: -562.095 where: short stacking energy: -249.312 Base-Backbone interact. energy: -0.876 local terms energy: -307.762995 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1001.785299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.785299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.585299 (E_RNA) where: Base-Base interactions energy: -543.152 where: short stacking energy: -236.027 Base-Backbone interact. energy: -0.364 local terms energy: -280.069735 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1003.492072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.492072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.092072 (E_RNA) where: Base-Base interactions energy: -538.665 where: short stacking energy: -232.487 Base-Backbone interact. energy: -1.562 local terms energy: -286.864275 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -794.659708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.659708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.659708 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -187.445 Base-Backbone interact. energy: -1.780 local terms energy: -247.805535 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1411.428312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.428312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.428312 (E_RNA) where: Base-Base interactions energy: -846.644 where: short stacking energy: -381.642 Base-Backbone interact. energy: -0.096 local terms energy: -384.688919 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -85.307 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -108.912 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1358.064972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.064972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.064972 (E_RNA) where: Base-Base interactions energy: -802.382 where: short stacking energy: -363.616 Base-Backbone interact. energy: -0.118 local terms energy: -375.565003 where: bonds (distance) C4'-P energy: -68.362 bonds (distance) P-C4' energy: -70.826 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -58.958 tors. eta vs tors. theta energy: -109.502 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1324.339199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.339199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.739199 (E_RNA) where: Base-Base interactions energy: -783.441 where: short stacking energy: -349.953 Base-Backbone interact. energy: -0.237 local terms energy: -366.061475 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -81.329 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -108.149 Dist. restrs. and SS energy: -174.600 (S_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: 307 Temperature: 1.050000 Total energy: -1317.448489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.448489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.248489 (E_RNA) where: Base-Base interactions energy: -780.867 where: short stacking energy: -350.919 Base-Backbone interact. energy: 1.323 local terms energy: -359.704515 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -108.588 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1221.398081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.398081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.198081 (E_RNA) where: Base-Base interactions energy: -731.414 where: short stacking energy: -312.435 Base-Backbone interact. energy: 3.214 local terms energy: -314.998049 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -88.313 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1083.158750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.158750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.358750 (E_RNA) where: Base-Base interactions energy: -631.539 where: short stacking energy: -264.527 Base-Backbone interact. energy: -0.545 local terms energy: -278.274140 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1028.222874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.222874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.022874 (E_RNA) where: Base-Base interactions energy: -578.986 where: short stacking energy: -236.617 Base-Backbone interact. energy: -0.350 local terms energy: -270.686402 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -992.652563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.652563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.452563 (E_RNA) where: Base-Base interactions energy: -548.698 where: short stacking energy: -240.433 Base-Backbone interact. energy: -0.086 local terms energy: -265.668382 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -991.360771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.360771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.560771 (E_RNA) where: Base-Base interactions energy: -547.578 where: short stacking energy: -231.612 Base-Backbone interact. energy: 0.769 local terms energy: -271.751838 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -793.896897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.896897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.896897 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -177.720 Base-Backbone interact. energy: -0.665 local terms energy: -240.662190 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1419.805650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.805650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.405650 (E_RNA) where: Base-Base interactions energy: -862.931 where: short stacking energy: -392.506 Base-Backbone interact. energy: -0.730 local terms energy: -379.745137 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -78.046 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -111.708 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1358.388199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.388199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.388199 (E_RNA) where: Base-Base interactions energy: -826.136 where: short stacking energy: -372.761 Base-Backbone interact. energy: 1.401 local terms energy: -353.653242 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -60.163 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -115.182 Dist. restrs. and SS energy: -180.000 (S_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: 308 Temperature: 1.000000 Total energy: -1344.951284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.951284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.751284 (E_RNA) where: Base-Base interactions energy: -807.293 where: short stacking energy: -357.154 Base-Backbone interact. energy: -0.446 local terms energy: -359.012234 where: bonds (distance) C4'-P energy: -62.403 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -115.913 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1309.394941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.394941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.594941 (E_RNA) where: Base-Base interactions energy: -785.649 where: short stacking energy: -342.392 Base-Backbone interact. energy: -0.301 local terms energy: -350.644911 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -100.179 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1240.252629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.252629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.652629 (E_RNA) where: Base-Base interactions energy: -710.256 where: short stacking energy: -316.705 Base-Backbone interact. energy: -0.398 local terms energy: -354.998328 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -80.430 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -104.889 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1099.764478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.764478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.764478 (E_RNA) where: Base-Base interactions energy: -617.034 where: short stacking energy: -258.225 Base-Backbone interact. energy: -0.304 local terms energy: -302.426293 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1016.748691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.748691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.148691 (E_RNA) where: Base-Base interactions energy: -571.063 where: short stacking energy: -239.288 Base-Backbone interact. energy: 0.082 local terms energy: -271.168056 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -999.022834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.022834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.822834 (E_RNA) where: Base-Base interactions energy: -566.958 where: short stacking energy: -251.329 Base-Backbone interact. energy: 1.699 local terms energy: -255.563063 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -977.884399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.884399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.284399 (E_RNA) where: Base-Base interactions energy: -539.538 where: short stacking energy: -238.497 Base-Backbone interact. energy: -0.841 local terms energy: -262.905124 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -63.722 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -819.077940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.077940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.677940 (E_RNA) where: Base-Base interactions energy: -482.153 where: short stacking energy: -195.186 Base-Backbone interact. energy: 3.224 local terms energy: -217.749118 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1403.469227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.469227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.069227 (E_RNA) where: Base-Base interactions energy: -865.303 where: short stacking energy: -355.788 Base-Backbone interact. energy: -0.283 local terms energy: -361.483437 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -67.140 flat angles C4'-P-C4' energy: -76.697 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -99.323 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1345.045783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.045783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.845783 (E_RNA) where: Base-Base interactions energy: -789.200 where: short stacking energy: -348.816 Base-Backbone interact. energy: -1.211 local terms energy: -376.434882 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -67.126 flat angles C4'-P-C4' energy: -78.865 flat angles P-C4'-P energy: -57.565 tors. eta vs tors. theta energy: -106.105 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1375.128682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.128682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.128682 (E_RNA) where: Base-Base interactions energy: -816.534 where: short stacking energy: -343.234 Base-Backbone interact. energy: -0.260 local terms energy: -378.334400 where: bonds (distance) C4'-P energy: -75.257 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -75.141 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -114.900 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1308.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.722401 (E_RNA) where: Base-Base interactions energy: -785.338 where: short stacking energy: -341.581 Base-Backbone interact. energy: 1.208 local terms energy: -344.592047 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -74.297 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -103.566 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1221.773966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.773966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.973966 (E_RNA) where: Base-Base interactions energy: -711.251 where: short stacking energy: -311.442 Base-Backbone interact. energy: 0.170 local terms energy: -337.892913 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -69.284 flat angles C4'-P-C4' energy: -71.638 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -95.438 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1088.022899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.022899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.622899 (E_RNA) where: Base-Base interactions energy: -603.568 where: short stacking energy: -251.919 Base-Backbone interact. energy: -1.524 local terms energy: -306.530915 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -58.920 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1056.134610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.134610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.134610 (E_RNA) where: Base-Base interactions energy: -590.245 where: short stacking energy: -251.769 Base-Backbone interact. energy: 0.467 local terms energy: -286.355797 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -987.442479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.442479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.842479 (E_RNA) where: Base-Base interactions energy: -536.367 where: short stacking energy: -216.769 Base-Backbone interact. energy: -0.599 local terms energy: -275.875924 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -57.633 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -978.050572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.050572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.450572 (E_RNA) where: Base-Base interactions energy: -537.424 where: short stacking energy: -219.907 Base-Backbone interact. energy: -1.084 local terms energy: -264.943091 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -770.223149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.223149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.623149 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -190.047 Base-Backbone interact. energy: 1.337 local terms energy: -211.931427 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -120.600 (S_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: -1402.190278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.190278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.790278 (E_RNA) where: Base-Base interactions energy: -845.488 where: short stacking energy: -381.802 Base-Backbone interact. energy: -0.195 local terms energy: -380.107612 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -71.885 flat angles C4'-P-C4' energy: -76.663 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -120.124 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1390.949309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.949309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.949309 (E_RNA) where: Base-Base interactions energy: -848.815 where: short stacking energy: -372.601 Base-Backbone interact. energy: -0.484 local terms energy: -361.649897 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -54.258 tors. eta vs tors. theta energy: -101.932 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1337.957121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.957121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.957121 (E_RNA) where: Base-Base interactions energy: -797.699 where: short stacking energy: -350.499 Base-Backbone interact. energy: -0.462 local terms energy: -359.796050 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -108.318 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1342.649271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.649271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.649271 (E_RNA) where: Base-Base interactions energy: -799.615 where: short stacking energy: -361.521 Base-Backbone interact. energy: -1.610 local terms energy: -361.424092 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -68.836 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -111.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1230.813613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.813613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.813613 (E_RNA) where: Base-Base interactions energy: -713.121 where: short stacking energy: -307.413 Base-Backbone interact. energy: -0.528 local terms energy: -337.165280 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -94.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1080.961342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.961342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.161342 (E_RNA) where: Base-Base interactions energy: -601.462 where: short stacking energy: -275.129 Base-Backbone interact. energy: -0.996 local terms energy: -305.703017 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1045.020151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.020151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.820151 (E_RNA) where: Base-Base interactions energy: -583.631 where: short stacking energy: -264.899 Base-Backbone interact. energy: -1.340 local terms energy: -281.848950 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -995.424345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.424345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.424345 (E_RNA) where: Base-Base interactions energy: -557.119 where: short stacking energy: -249.430 Base-Backbone interact. energy: 2.535 local terms energy: -269.840354 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -998.706373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.706373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.506373 (E_RNA) where: Base-Base interactions energy: -547.958 where: short stacking energy: -236.431 Base-Backbone interact. energy: -0.653 local terms energy: -271.895349 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -782.768593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.768593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.168593 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -186.011 Base-Backbone interact. energy: -1.280 local terms energy: -233.497134 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: -120.600 (S_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: -1413.911218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.911218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.711218 (E_RNA) where: Base-Base interactions energy: -841.002 where: short stacking energy: -370.887 Base-Backbone interact. energy: -0.305 local terms energy: -394.404453 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -79.862 flat angles P-C4'-P energy: -61.745 tors. eta vs tors. theta energy: -120.130 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1385.296125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.296125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.896125 (E_RNA) where: Base-Base interactions energy: -834.636 where: short stacking energy: -359.773 Base-Backbone interact. energy: -0.835 local terms energy: -373.425038 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -103.792 Dist. restrs. and SS energy: -176.400 (S_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: 311 Temperature: 1.000000 Total energy: -1339.942190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.942190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.742190 (E_RNA) where: Base-Base interactions energy: -788.809 where: short stacking energy: -334.823 Base-Backbone interact. energy: -0.436 local terms energy: -372.496896 where: bonds (distance) C4'-P energy: -68.540 bonds (distance) P-C4' energy: -67.041 flat angles C4'-P-C4' energy: -82.428 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -107.907 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1308.765697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.765697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.765697 (E_RNA) where: Base-Base interactions energy: -769.450 where: short stacking energy: -335.673 Base-Backbone interact. energy: -0.350 local terms energy: -358.966248 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -102.661 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1239.920386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.920386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.520386 (E_RNA) where: Base-Base interactions energy: -721.267 where: short stacking energy: -309.669 Base-Backbone interact. energy: -0.285 local terms energy: -341.968322 where: bonds (distance) C4'-P energy: -70.461 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -71.655 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -89.561 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1022.499308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.499308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.099308 (E_RNA) where: Base-Base interactions energy: -550.367 where: short stacking energy: -255.050 Base-Backbone interact. energy: -0.749 local terms energy: -303.983731 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -72.123 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1033.722855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.722855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.722855 (E_RNA) where: Base-Base interactions energy: -567.549 where: short stacking energy: -249.376 Base-Backbone interact. energy: -0.977 local terms energy: -285.196931 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1030.574782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.574782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.374782 (E_RNA) where: Base-Base interactions energy: -552.995 where: short stacking energy: -235.357 Base-Backbone interact. energy: 2.449 local terms energy: -301.828508 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -64.553 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -993.043850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.043850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.643850 (E_RNA) where: Base-Base interactions energy: -548.694 where: short stacking energy: -239.346 Base-Backbone interact. energy: 1.859 local terms energy: -269.809044 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -779.056292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.056292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.056292 (E_RNA) where: Base-Base interactions energy: -449.902 where: short stacking energy: -192.534 Base-Backbone interact. energy: -1.461 local terms energy: -210.692865 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1410.146472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.146472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.546472 (E_RNA) where: Base-Base interactions energy: -851.094 where: short stacking energy: -369.265 Base-Backbone interact. energy: -0.520 local terms energy: -383.933154 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -73.782 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -63.989 tors. eta vs tors. theta energy: -109.057 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1379.539474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.539474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.939474 (E_RNA) where: Base-Base interactions energy: -815.624 where: short stacking energy: -374.291 Base-Backbone interact. energy: -0.069 local terms energy: -389.246026 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -71.582 flat angles C4'-P-C4' energy: -72.342 flat angles P-C4'-P energy: -62.726 tors. eta vs tors. theta energy: -117.318 Dist. restrs. and SS energy: -174.600 (S_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: 312 Temperature: 1.000000 Total energy: -1343.468883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.468883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.068883 (E_RNA) where: Base-Base interactions energy: -795.032 where: short stacking energy: -352.262 Base-Backbone interact. energy: 0.065 local terms energy: -372.101288 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -65.905 flat angles C4'-P-C4' energy: -78.080 flat angles P-C4'-P energy: -53.135 tors. eta vs tors. theta energy: -110.004 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1318.045388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.045388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.845388 (E_RNA) where: Base-Base interactions energy: -783.483 where: short stacking energy: -331.513 Base-Backbone interact. energy: -0.840 local terms energy: -355.522245 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -80.742 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -100.498 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1242.500684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.500684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.500684 (E_RNA) where: Base-Base interactions energy: -726.440 where: short stacking energy: -313.394 Base-Backbone interact. energy: -0.667 local terms energy: -335.394119 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -68.239 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -97.616 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1082.445295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.445295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.445295 (E_RNA) where: Base-Base interactions energy: -585.467 where: short stacking energy: -256.080 Base-Backbone interact. energy: -1.435 local terms energy: -315.543046 where: bonds (distance) C4'-P energy: -64.578 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -71.481 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: -180.000 (S_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: 312 Temperature: 1.200000 Total energy: -1009.129926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.129926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.729926 (E_RNA) where: Base-Base interactions energy: -550.278 where: short stacking energy: -248.631 Base-Backbone interact. energy: -1.032 local terms energy: -281.420345 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: -176.400 (S_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: 312 Temperature: 1.250000 Total energy: -1009.763479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.763479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.163479 (E_RNA) where: Base-Base interactions energy: -564.256 where: short stacking energy: -251.361 Base-Backbone interact. energy: -0.136 local terms energy: -270.771790 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -961.947639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.947639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.347639 (E_RNA) where: Base-Base interactions energy: -538.889 where: short stacking energy: -235.116 Base-Backbone interact. energy: -1.248 local terms energy: -247.210763 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -784.576969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.576969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.576969 (E_RNA) where: Base-Base interactions energy: -446.298 where: short stacking energy: -192.087 Base-Backbone interact. energy: -1.176 local terms energy: -220.103036 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1394.088665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.088665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.088665 (E_RNA) where: Base-Base interactions energy: -832.722 where: short stacking energy: -361.300 Base-Backbone interact. energy: 1.255 local terms energy: -382.621083 where: bonds (distance) C4'-P energy: -64.769 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -107.428 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1377.814466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.814466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.814466 (E_RNA) where: Base-Base interactions energy: -810.873 where: short stacking energy: -368.556 Base-Backbone interact. energy: -0.454 local terms energy: -386.487536 where: bonds (distance) C4'-P energy: -68.245 bonds (distance) P-C4' energy: -71.716 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -57.247 tors. eta vs tors. theta energy: -113.204 Dist. restrs. and SS energy: -180.000 (S_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: 313 Temperature: 1.000000 Total energy: -1322.927830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.927830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.327830 (E_RNA) where: Base-Base interactions energy: -790.907 where: short stacking energy: -348.868 Base-Backbone interact. energy: -0.282 local terms energy: -357.139679 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -103.169 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1292.499556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.499556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.099556 (E_RNA) where: Base-Base interactions energy: -766.665 where: short stacking energy: -336.716 Base-Backbone interact. energy: 1.378 local terms energy: -350.812748 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -72.289 flat angles P-C4'-P energy: -60.671 tors. eta vs tors. theta energy: -99.086 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1233.761855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.761855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.961855 (E_RNA) where: Base-Base interactions energy: -723.377 where: short stacking energy: -322.135 Base-Backbone interact. energy: -1.975 local terms energy: -335.609555 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: -172.800 (S_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: -1047.483638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.483638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.083638 (E_RNA) where: Base-Base interactions energy: -581.675 where: short stacking energy: -251.082 Base-Backbone interact. energy: -0.125 local terms energy: -289.283249 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1052.949377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.949377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.949377 (E_RNA) where: Base-Base interactions energy: -567.264 where: short stacking energy: -229.938 Base-Backbone interact. energy: -1.352 local terms energy: -304.333285 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -73.619 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -68.880 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -992.767778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.767778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.967778 (E_RNA) where: Base-Base interactions energy: -552.996 where: short stacking energy: -251.993 Base-Backbone interact. energy: -1.206 local terms energy: -265.765291 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -69.506 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -971.165608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.165608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.165608 (E_RNA) where: Base-Base interactions energy: -546.683 where: short stacking energy: -224.619 Base-Backbone interact. energy: -1.234 local terms energy: -243.249045 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -808.087588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.087588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.687588 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -206.008 Base-Backbone interact. energy: 1.454 local terms energy: -245.368043 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1386.756245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.756245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.756245 (E_RNA) where: Base-Base interactions energy: -846.030 where: short stacking energy: -356.340 Base-Backbone interact. energy: -0.571 local terms energy: -360.155192 where: bonds (distance) C4'-P energy: -66.883 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -61.811 tors. eta vs tors. theta energy: -99.283 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1361.217424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.217424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.417424 (E_RNA) where: Base-Base interactions energy: -811.625 where: short stacking energy: -363.249 Base-Backbone interact. energy: -0.195 local terms energy: -376.597231 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -53.127 tors. eta vs tors. theta energy: -113.976 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1321.877167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.877167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.677167 (E_RNA) where: Base-Base interactions energy: -785.942 where: short stacking energy: -346.886 Base-Backbone interact. energy: -1.763 local terms energy: -355.972408 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -104.527 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1319.338864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.338864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.138864 (E_RNA) where: Base-Base interactions energy: -783.512 where: short stacking energy: -335.600 Base-Backbone interact. energy: 1.037 local terms energy: -358.663819 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -73.287 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -110.675 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1275.827700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.827700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.227700 (E_RNA) where: Base-Base interactions energy: -745.727 where: short stacking energy: -328.626 Base-Backbone interact. energy: -0.679 local terms energy: -354.822304 where: bonds (distance) C4'-P energy: -64.136 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -69.474 flat angles P-C4'-P energy: -58.226 tors. eta vs tors. theta energy: -102.072 Dist. restrs. and SS energy: -174.600 (S_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: -1058.966625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.966625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.766625 (E_RNA) where: Base-Base interactions energy: -612.689 where: short stacking energy: -263.474 Base-Backbone interact. energy: -0.567 local terms energy: -267.510236 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1046.619195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.619195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.619195 (E_RNA) where: Base-Base interactions energy: -570.687 where: short stacking energy: -255.034 Base-Backbone interact. energy: -1.444 local terms energy: -294.488344 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -999.625545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.625545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.225545 (E_RNA) where: Base-Base interactions energy: -547.575 where: short stacking energy: -243.938 Base-Backbone interact. energy: 1.533 local terms energy: -277.183665 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -64.984 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -978.196058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.196058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.996058 (E_RNA) where: Base-Base interactions energy: -537.983 where: short stacking energy: -230.564 Base-Backbone interact. energy: -0.365 local terms energy: -261.647896 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -785.401489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.401489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.801489 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -185.150 Base-Backbone interact. energy: -0.987 local terms energy: -231.297978 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1400.083545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.083545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.883545 (E_RNA) where: Base-Base interactions energy: -842.355 where: short stacking energy: -361.626 Base-Backbone interact. energy: -0.215 local terms energy: -379.313959 where: bonds (distance) C4'-P energy: -66.166 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -78.212 flat angles P-C4'-P energy: -57.884 tors. eta vs tors. theta energy: -107.687 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1360.184228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.184228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.984228 (E_RNA) where: Base-Base interactions energy: -810.221 where: short stacking energy: -367.504 Base-Backbone interact. energy: -0.202 local terms energy: -371.561223 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -71.044 flat angles C4'-P-C4' energy: -78.779 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -106.308 Dist. restrs. and SS energy: -178.200 (S_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: 315 Temperature: 1.000000 Total energy: -1343.200116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.200116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.000116 (E_RNA) where: Base-Base interactions energy: -816.116 where: short stacking energy: -358.698 Base-Backbone interact. energy: 0.475 local terms energy: -349.359158 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -110.042 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1315.375062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.375062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.375062 (E_RNA) where: Base-Base interactions energy: -785.349 where: short stacking energy: -334.925 Base-Backbone interact. energy: -0.483 local terms energy: -349.543435 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -66.544 flat angles C4'-P-C4' energy: -68.645 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -105.772 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1249.380266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.380266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.380266 (E_RNA) where: Base-Base interactions energy: -733.060 where: short stacking energy: -320.698 Base-Backbone interact. energy: -0.338 local terms energy: -335.981516 where: bonds (distance) C4'-P energy: -64.776 bonds (distance) P-C4' energy: -63.854 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -90.350 Dist. restrs. and SS energy: -180.000 (S_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: -1067.986499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.986499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.586499 (E_RNA) where: Base-Base interactions energy: -585.503 where: short stacking energy: -263.839 Base-Backbone interact. energy: -1.903 local terms energy: -304.180726 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1031.349795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.349795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.149795 (E_RNA) where: Base-Base interactions energy: -568.278 where: short stacking energy: -262.523 Base-Backbone interact. energy: 0.002 local terms energy: -284.873238 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -977.104380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.104380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.104380 (E_RNA) where: Base-Base interactions energy: -529.409 where: short stacking energy: -226.942 Base-Backbone interact. energy: -1.177 local terms energy: -275.518666 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -63.630 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: -171.000 (S_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: 315 Temperature: 1.300000 Total energy: -1007.170680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.170680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.770680 (E_RNA) where: Base-Base interactions energy: -548.434 where: short stacking energy: -235.625 Base-Backbone interact. energy: 0.497 local terms energy: -282.834125 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -783.893334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.893334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.093334 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -178.988 Base-Backbone interact. energy: -0.902 local terms energy: -244.448046 where: bonds (distance) C4'-P energy: -71.753 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1414.826938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.826938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.826938 (E_RNA) where: Base-Base interactions energy: -861.707 where: short stacking energy: -358.985 Base-Backbone interact. energy: -0.798 local terms energy: -372.321569 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -50.994 tors. eta vs tors. theta energy: -110.540 Dist. restrs. and SS energy: -180.000 (S_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: -1365.006051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.006051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.006051 (E_RNA) where: Base-Base interactions energy: -807.294 where: short stacking energy: -362.693 Base-Backbone interact. energy: -0.243 local terms energy: -377.469065 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -79.963 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -111.218 Dist. restrs. and SS energy: -180.000 (S_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: 316 Temperature: 1.000000 Total energy: -1335.300144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.300144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.100144 (E_RNA) where: Base-Base interactions energy: -795.293 where: short stacking energy: -338.593 Base-Backbone interact. energy: -1.369 local terms energy: -360.438342 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -58.490 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -105.676 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1334.042208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.042208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.642208 (E_RNA) where: Base-Base interactions energy: -802.576 where: short stacking energy: -355.859 Base-Backbone interact. energy: 0.518 local terms energy: -355.583862 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -76.950 flat angles P-C4'-P energy: -51.013 tors. eta vs tors. theta energy: -111.507 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1245.116667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.116667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.116667 (E_RNA) where: Base-Base interactions energy: -730.464 where: short stacking energy: -321.322 Base-Backbone interact. energy: -0.815 local terms energy: -333.838416 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -97.260 Dist. restrs. and SS energy: -180.000 (S_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: 316 Temperature: 1.150000 Total energy: -1066.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.898561 (E_RNA) where: Base-Base interactions energy: -588.430 where: short stacking energy: -261.581 Base-Backbone interact. energy: -0.452 local terms energy: -301.016926 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1049.460102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.460102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.660102 (E_RNA) where: Base-Base interactions energy: -580.664 where: short stacking energy: -250.320 Base-Backbone interact. energy: -0.855 local terms energy: -295.141052 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1020.543928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.543928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.343928 (E_RNA) where: Base-Base interactions energy: -558.123 where: short stacking energy: -245.859 Base-Backbone interact. energy: -0.606 local terms energy: -283.614295 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -987.030102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.030102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.830102 (E_RNA) where: Base-Base interactions energy: -525.617 where: short stacking energy: -226.056 Base-Backbone interact. energy: -0.849 local terms energy: -282.364512 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -796.135121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.135121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.335121 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -183.656 Base-Backbone interact. energy: -0.850 local terms energy: -237.482910 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1396.472419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.472419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.472419 (E_RNA) where: Base-Base interactions energy: -846.287 where: short stacking energy: -346.278 Base-Backbone interact. energy: -0.664 local terms energy: -369.521865 where: bonds (distance) C4'-P energy: -69.718 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -76.663 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -104.263 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1362.687727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.687727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.487727 (E_RNA) where: Base-Base interactions energy: -814.694 where: short stacking energy: -367.050 Base-Backbone interact. energy: 1.167 local terms energy: -370.961102 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -82.951 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -105.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1332.035765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.035765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.835765 (E_RNA) where: Base-Base interactions energy: -787.009 where: short stacking energy: -360.253 Base-Backbone interact. energy: -0.836 local terms energy: -374.991333 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -81.745 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -105.745 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. 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: -1329.800234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.800234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.600234 (E_RNA) where: Base-Base interactions energy: -804.316 where: short stacking energy: -337.008 Base-Backbone interact. energy: -0.489 local terms energy: -346.794543 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -108.769 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1231.158455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.158455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.958455 (E_RNA) where: Base-Base interactions energy: -724.233 where: short stacking energy: -313.946 Base-Backbone interact. energy: 1.723 local terms energy: -330.448900 where: bonds (distance) C4'-P energy: -61.746 bonds (distance) P-C4' energy: -62.708 flat angles C4'-P-C4' energy: -69.216 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -92.175 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1059.550155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.550155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.150155 (E_RNA) where: Base-Base interactions energy: -576.461 where: short stacking energy: -265.380 Base-Backbone interact. energy: -1.675 local terms energy: -305.014613 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -69.923 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1042.742582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.742582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.742582 (E_RNA) where: Base-Base interactions energy: -595.160 where: short stacking energy: -253.459 Base-Backbone interact. energy: -0.700 local terms energy: -266.882820 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1008.160225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.160225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.760225 (E_RNA) where: Base-Base interactions energy: -563.744 where: short stacking energy: -251.331 Base-Backbone interact. energy: -0.952 local terms energy: -267.064660 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -973.236720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.236720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.836720 (E_RNA) where: Base-Base interactions energy: -539.855 where: short stacking energy: -229.947 Base-Backbone interact. energy: 4.784 local terms energy: -261.766527 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -59.539 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -786.482583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.482583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.282583 (E_RNA) where: Base-Base interactions energy: -423.024 where: short stacking energy: -174.031 Base-Backbone interact. energy: -3.127 local terms energy: -245.130909 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1420.843653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.843653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.443653 (E_RNA) where: Base-Base interactions energy: -868.702 where: short stacking energy: -377.711 Base-Backbone interact. energy: -0.223 local terms energy: -375.518749 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -80.275 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -112.593 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1371.864638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.864638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.864638 (E_RNA) where: Base-Base interactions energy: -815.345 where: short stacking energy: -362.462 Base-Backbone interact. energy: -0.776 local terms energy: -375.743154 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -75.767 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -113.286 Dist. restrs. and SS energy: -180.000 (S_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: 318 Temperature: 1.000000 Total energy: -1357.619663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.619663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.619663 (E_RNA) where: Base-Base interactions energy: -809.737 where: short stacking energy: -345.618 Base-Backbone interact. energy: 0.535 local terms energy: -368.418165 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -82.203 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -114.894 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1297.555307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.555307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.555307 (E_RNA) where: Base-Base interactions energy: -770.764 where: short stacking energy: -328.573 Base-Backbone interact. energy: -1.042 local terms energy: -345.749390 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -77.308 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -92.556 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1259.018454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.018454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.418454 (E_RNA) where: Base-Base interactions energy: -741.103 where: short stacking energy: -334.255 Base-Backbone interact. energy: -0.211 local terms energy: -343.104865 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -103.746 Dist. restrs. and SS energy: -174.600 (S_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: -1071.581716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.581716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.981716 (E_RNA) where: Base-Base interactions energy: -583.238 where: short stacking energy: -250.843 Base-Backbone interact. energy: -1.106 local terms energy: -312.638460 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -71.583 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1012.726141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.726141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.726141 (E_RNA) where: Base-Base interactions energy: -550.176 where: short stacking energy: -244.172 Base-Backbone interact. energy: -2.136 local terms energy: -280.415030 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1011.906864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.906864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.906864 (E_RNA) where: Base-Base interactions energy: -549.594 where: short stacking energy: -234.068 Base-Backbone interact. energy: 0.582 local terms energy: -291.894815 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -68.126 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -989.226795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.226795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.826795 (E_RNA) where: Base-Base interactions energy: -539.161 where: short stacking energy: -221.943 Base-Backbone interact. energy: -0.570 local terms energy: -273.095319 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -800.338203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.338203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.738203 (E_RNA) where: Base-Base interactions energy: -459.356 where: short stacking energy: -195.910 Base-Backbone interact. energy: 2.101 local terms energy: -231.483245 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1417.748373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.748373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.548373 (E_RNA) where: Base-Base interactions energy: -855.013 where: short stacking energy: -372.219 Base-Backbone interact. energy: -1.612 local terms energy: -382.924192 where: bonds (distance) C4'-P energy: -69.130 bonds (distance) P-C4' energy: -74.541 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -109.560 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1361.919927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.919927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.719927 (E_RNA) where: Base-Base interactions energy: -817.952 where: short stacking energy: -341.047 Base-Backbone interact. energy: 0.844 local terms energy: -366.611771 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -69.340 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -61.403 tors. eta vs tors. theta energy: -101.478 Dist. restrs. and SS energy: -178.200 (S_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: 319 Temperature: 1.000000 Total energy: -1330.421542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.421542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.221542 (E_RNA) where: Base-Base interactions energy: -792.283 where: short stacking energy: -346.165 Base-Backbone interact. energy: 0.244 local terms energy: -360.183048 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -74.538 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -114.282 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1272.614462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.614462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.414462 (E_RNA) where: Base-Base interactions energy: -748.217 where: short stacking energy: -337.381 Base-Backbone interact. energy: 2.056 local terms energy: -348.253446 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -97.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1223.766061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.766061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.766061 (E_RNA) where: Base-Base interactions energy: -708.835 where: short stacking energy: -303.454 Base-Backbone interact. energy: -0.729 local terms energy: -334.201408 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -72.755 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -86.785 Dist. restrs. and SS energy: -180.000 (S_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: -1063.899569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.899569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.699569 (E_RNA) where: Base-Base interactions energy: -585.299 where: short stacking energy: -266.705 Base-Backbone interact. energy: 1.037 local terms energy: -301.437244 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1025.395244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.395244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.995244 (E_RNA) where: Base-Base interactions energy: -557.125 where: short stacking energy: -241.319 Base-Backbone interact. energy: -1.217 local terms energy: -290.653246 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1039.047675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.047675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.047675 (E_RNA) where: Base-Base interactions energy: -568.772 where: short stacking energy: -248.723 Base-Backbone interact. energy: -0.216 local terms energy: -290.059129 where: bonds (distance) C4'-P energy: -63.596 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -50.952 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -986.551134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.551134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.351134 (E_RNA) where: Base-Base interactions energy: -550.132 where: short stacking energy: -226.066 Base-Backbone interact. energy: -1.687 local terms energy: -256.532576 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -804.967302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.967302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.167302 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -190.191 Base-Backbone interact. energy: -0.921 local terms energy: -256.902609 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -69.924 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1400.556215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.556215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.556215 (E_RNA) where: Base-Base interactions energy: -828.048 where: short stacking energy: -375.175 Base-Backbone interact. energy: -0.939 local terms energy: -391.569384 where: bonds (distance) C4'-P energy: -69.371 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -61.458 tors. eta vs tors. theta energy: -116.270 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1385.966217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.966217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.966217 (E_RNA) where: Base-Base interactions energy: -840.513 where: short stacking energy: -344.256 Base-Backbone interact. energy: -1.156 local terms energy: -364.296767 where: bonds (distance) C4'-P energy: -72.472 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -75.847 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -106.369 Dist. restrs. and SS energy: -180.000 (S_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: 320 Temperature: 1.000000 Total energy: -1343.732583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.732583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.732583 (E_RNA) where: Base-Base interactions energy: -796.532 where: short stacking energy: -347.955 Base-Backbone interact. energy: -0.594 local terms energy: -366.606409 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -54.618 tors. eta vs tors. theta energy: -114.903 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1224.806784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.806784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.406784 (E_RNA) where: Base-Base interactions energy: -726.089 where: short stacking energy: -309.773 Base-Backbone interact. energy: -0.220 local terms energy: -322.097462 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -88.858 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1226.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.950580 (E_RNA) where: Base-Base interactions energy: -712.442 where: short stacking energy: -306.965 Base-Backbone interact. energy: -0.975 local terms energy: -336.533847 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -100.067 Dist. restrs. and SS energy: -176.400 (S_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: -1056.823331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.823331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.823331 (E_RNA) where: Base-Base interactions energy: -581.120 where: short stacking energy: -256.805 Base-Backbone interact. energy: -2.181 local terms energy: -293.522405 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: -180.000 (S_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: 320 Temperature: 1.200000 Total energy: -1047.593981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.593981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.593981 (E_RNA) where: Base-Base interactions energy: -567.003 where: short stacking energy: -255.114 Base-Backbone interact. energy: -0.844 local terms energy: -308.747170 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -74.668 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -77.761 Dist. restrs. and SS energy: -171.000 (S_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: 320 Temperature: 1.250000 Total energy: -1018.072639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.072639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.672639 (E_RNA) where: Base-Base interactions energy: -572.943 where: short stacking energy: -261.526 Base-Backbone interact. energy: 0.243 local terms energy: -268.972628 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -966.597900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.597900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.597900 (E_RNA) where: Base-Base interactions energy: -536.158 where: short stacking energy: -236.181 Base-Backbone interact. energy: 0.847 local terms energy: -260.286152 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -772.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.352944 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -180.038 Base-Backbone interact. energy: -1.707 local terms energy: -218.352492 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1401.790418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.790418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.790418 (E_RNA) where: Base-Base interactions energy: -825.210 where: short stacking energy: -367.144 Base-Backbone interact. energy: -0.005 local terms energy: -396.575642 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -83.833 flat angles P-C4'-P energy: -62.154 tors. eta vs tors. theta energy: -114.037 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1374.604697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.604697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.404697 (E_RNA) where: Base-Base interactions energy: -842.458 where: short stacking energy: -363.342 Base-Backbone interact. energy: -0.895 local terms energy: -353.051634 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -69.699 flat angles C4'-P-C4' energy: -74.056 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -107.600 Dist. restrs. and SS energy: -178.200 (S_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: 321 Temperature: 1.000000 Total energy: -1331.411470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.411470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.211470 (E_RNA) where: Base-Base interactions energy: -780.779 where: short stacking energy: -343.225 Base-Backbone interact. energy: -0.651 local terms energy: -371.781452 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -67.887 flat angles C4'-P-C4' energy: -69.797 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -107.873 Dist. restrs. and SS energy: -178.200 (S_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: 321 Temperature: 1.050000 Total energy: -1255.984350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.984350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.784350 (E_RNA) where: Base-Base interactions energy: -723.417 where: short stacking energy: -320.817 Base-Backbone interact. energy: -1.001 local terms energy: -353.366636 where: bonds (distance) C4'-P energy: -56.282 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -100.181 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1194.357436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.357436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.557436 (E_RNA) where: Base-Base interactions energy: -683.060 where: short stacking energy: -320.341 Base-Backbone interact. energy: -0.329 local terms energy: -338.167973 where: bonds (distance) C4'-P energy: -62.925 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -98.662 Dist. restrs. and SS energy: -172.800 (S_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: -1077.061681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.061681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.661681 (E_RNA) where: Base-Base interactions energy: -599.721 where: short stacking energy: -272.330 Base-Backbone interact. energy: -0.821 local terms energy: -300.118831 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: -176.400 (S_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: 321 Temperature: 1.200000 Total energy: -1033.088661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.088661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.488661 (E_RNA) where: Base-Base interactions energy: -571.997 where: short stacking energy: -253.144 Base-Backbone interact. energy: 0.015 local terms energy: -286.507061 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -71.708 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1011.880442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.880442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.680442 (E_RNA) where: Base-Base interactions energy: -567.237 where: short stacking energy: -240.694 Base-Backbone interact. energy: 0.045 local terms energy: -266.488947 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -986.768333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.768333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.368333 (E_RNA) where: Base-Base interactions energy: -541.851 where: short stacking energy: -234.024 Base-Backbone interact. energy: -0.411 local terms energy: -268.106428 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -803.079527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.079527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.679527 (E_RNA) where: Base-Base interactions energy: -451.823 where: short stacking energy: -203.786 Base-Backbone interact. energy: 1.067 local terms energy: -229.923613 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1396.887800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.887800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.887800 (E_RNA) where: Base-Base interactions energy: -820.973 where: short stacking energy: -364.428 Base-Backbone interact. energy: -0.327 local terms energy: -395.587855 where: bonds (distance) C4'-P energy: -75.190 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -80.411 flat angles P-C4'-P energy: -50.941 tors. eta vs tors. theta energy: -116.484 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1384.588227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.588227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.188227 (E_RNA) where: Base-Base interactions energy: -837.397 where: short stacking energy: -354.901 Base-Backbone interact. energy: -0.485 local terms energy: -370.306160 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -56.430 tors. eta vs tors. theta energy: -107.435 Dist. restrs. and SS energy: -176.400 (S_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: 322 Temperature: 1.000000 Total energy: -1345.543005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.543005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.343005 (E_RNA) where: Base-Base interactions energy: -807.635 where: short stacking energy: -349.185 Base-Backbone interact. energy: -0.284 local terms energy: -359.423618 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -115.126 Dist. restrs. and SS energy: -178.200 (S_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: 322 Temperature: 1.050000 Total energy: -1295.172932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.172932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.572932 (E_RNA) where: Base-Base interactions energy: -787.987 where: short stacking energy: -349.388 Base-Backbone interact. energy: -0.151 local terms energy: -332.434947 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -73.247 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -104.107 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1181.457638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.457638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.257638 (E_RNA) where: Base-Base interactions energy: -676.648 where: short stacking energy: -295.128 Base-Backbone interact. energy: -0.520 local terms energy: -326.088846 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -71.998 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -85.234 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1053.778418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.778418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.578418 (E_RNA) where: Base-Base interactions energy: -593.414 where: short stacking energy: -266.665 Base-Backbone interact. energy: -1.462 local terms energy: -280.702199 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1021.600149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.600149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.400149 (E_RNA) where: Base-Base interactions energy: -566.728 where: short stacking energy: -252.786 Base-Backbone interact. energy: -1.748 local terms energy: -274.923434 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -62.865 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -990.971704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.971704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.971704 (E_RNA) where: Base-Base interactions energy: -536.797 where: short stacking energy: -227.672 Base-Backbone interact. energy: 3.369 local terms energy: -277.543265 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -974.949268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.949268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.349268 (E_RNA) where: Base-Base interactions energy: -547.037 where: short stacking energy: -237.869 Base-Backbone interact. energy: 1.138 local terms energy: -254.450777 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -778.996012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.996012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.596012 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -186.030 Base-Backbone interact. energy: -0.873 local terms energy: -218.227096 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1414.514337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.514337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.314337 (E_RNA) where: Base-Base interactions energy: -849.543 where: short stacking energy: -379.059 Base-Backbone interact. energy: -0.065 local terms energy: -386.706079 where: bonds (distance) C4'-P energy: -78.902 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -110.372 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1363.191564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.191564 (E_RNA) where: Base-Base interactions energy: -827.937 where: short stacking energy: -358.448 Base-Backbone interact. energy: -0.303 local terms energy: -354.951574 where: bonds (distance) C4'-P energy: -66.569 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -107.778 Dist. restrs. and SS energy: -180.000 (S_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: 323 Temperature: 1.000000 Total energy: -1344.055865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.055865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.055865 (E_RNA) where: Base-Base interactions energy: -814.056 where: short stacking energy: -353.803 Base-Backbone interact. energy: -0.496 local terms energy: -349.504013 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -104.727 Dist. restrs. and SS energy: -180.000 (S_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: 323 Temperature: 1.050000 Total energy: -1323.319700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.319700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.119700 (E_RNA) where: Base-Base interactions energy: -788.032 where: short stacking energy: -344.427 Base-Backbone interact. energy: -0.173 local terms energy: -356.914240 where: bonds (distance) C4'-P energy: -63.481 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -110.452 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1180.817198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.817198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.617198 (E_RNA) where: Base-Base interactions energy: -698.659 where: short stacking energy: -306.210 Base-Backbone interact. energy: 2.409 local terms energy: -306.366779 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -66.034 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -86.286 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1080.359186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.359186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.159186 (E_RNA) where: Base-Base interactions energy: -594.588 where: short stacking energy: -261.812 Base-Backbone interact. energy: 2.541 local terms energy: -310.112973 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -67.960 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1038.721781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.721781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.521781 (E_RNA) where: Base-Base interactions energy: -577.377 where: short stacking energy: -257.628 Base-Backbone interact. energy: -0.593 local terms energy: -282.551670 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -986.938045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.938045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.738045 (E_RNA) where: Base-Base interactions energy: -540.554 where: short stacking energy: -212.437 Base-Backbone interact. energy: -1.375 local terms energy: -266.809497 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -992.197080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.197080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.997080 (E_RNA) where: Base-Base interactions energy: -532.331 where: short stacking energy: -223.952 Base-Backbone interact. energy: 0.444 local terms energy: -282.109808 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -69.761 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -808.951521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.951521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.551521 (E_RNA) where: Base-Base interactions energy: -449.045 where: short stacking energy: -202.862 Base-Backbone interact. energy: 1.667 local terms energy: -248.173684 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1387.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.631081 (E_RNA) where: Base-Base interactions energy: -834.031 where: short stacking energy: -365.188 Base-Backbone interact. energy: 1.280 local terms energy: -374.879864 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -62.804 tors. eta vs tors. theta energy: -114.308 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1390.923525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.923525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.923525 (E_RNA) where: Base-Base interactions energy: -834.653 where: short stacking energy: -365.567 Base-Backbone interact. energy: -0.872 local terms energy: -375.398951 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -86.863 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -111.937 Dist. restrs. and SS energy: -180.000 (S_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: 324 Temperature: 1.000000 Total energy: -1325.702592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.702592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.302592 (E_RNA) where: Base-Base interactions energy: -782.473 where: short stacking energy: -336.182 Base-Backbone interact. energy: 0.049 local terms energy: -366.878415 where: bonds (distance) C4'-P energy: -64.201 bonds (distance) P-C4' energy: -67.551 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -103.978 Dist. restrs. and SS energy: -176.400 (S_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: 324 Temperature: 1.050000 Total energy: -1250.700001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.700001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.700001 (E_RNA) where: Base-Base interactions energy: -729.774 where: short stacking energy: -320.335 Base-Backbone interact. energy: -2.328 local terms energy: -338.598408 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -92.799 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1189.444343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.444343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.044343 (E_RNA) where: Base-Base interactions energy: -692.937 where: short stacking energy: -323.037 Base-Backbone interact. energy: -0.247 local terms energy: -319.860958 where: bonds (distance) C4'-P energy: -65.527 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -88.476 Dist. restrs. and SS energy: -176.400 (S_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: -1080.027745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.027745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.027745 (E_RNA) where: Base-Base interactions energy: -614.152 where: short stacking energy: -279.689 Base-Backbone interact. energy: -1.457 local terms energy: -284.418749 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1026.493590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.493590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.893590 (E_RNA) where: Base-Base interactions energy: -573.807 where: short stacking energy: -260.359 Base-Backbone interact. energy: 1.771 local terms energy: -279.857542 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1003.079723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.079723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.479723 (E_RNA) where: Base-Base interactions energy: -543.388 where: short stacking energy: -223.040 Base-Backbone interact. energy: -0.708 local terms energy: -284.383530 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -995.585694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.585694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.185694 (E_RNA) where: Base-Base interactions energy: -558.874 where: short stacking energy: -241.717 Base-Backbone interact. energy: 2.350 local terms energy: -262.661026 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -797.899821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.899821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.499821 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -196.334 Base-Backbone interact. energy: 0.220 local terms energy: -236.187562 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1387.370915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.370915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.370915 (E_RNA) where: Base-Base interactions energy: -826.491 where: short stacking energy: -357.067 Base-Backbone interact. energy: -3.147 local terms energy: -377.732573 where: bonds (distance) C4'-P energy: -65.618 bonds (distance) P-C4' energy: -73.654 flat angles C4'-P-C4' energy: -82.792 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -102.425 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1337.033083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.033083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.833083 (E_RNA) where: Base-Base interactions energy: -788.328 where: short stacking energy: -343.772 Base-Backbone interact. energy: 0.497 local terms energy: -371.001282 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -78.932 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -104.689 Dist. restrs. and SS energy: -178.200 (S_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: 325 Temperature: 1.000000 Total energy: -1334.202580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.202580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.202580 (E_RNA) where: Base-Base interactions energy: -791.973 where: short stacking energy: -362.760 Base-Backbone interact. energy: -0.518 local terms energy: -361.711014 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -106.987 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1282.778860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.778860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.378860 (E_RNA) where: Base-Base interactions energy: -791.677 where: short stacking energy: -342.200 Base-Backbone interact. energy: 0.871 local terms energy: -315.572768 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -71.319 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -93.870 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1196.535383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.535383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.535383 (E_RNA) where: Base-Base interactions energy: -688.923 where: short stacking energy: -305.916 Base-Backbone interact. energy: -0.287 local terms energy: -327.326023 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -65.431 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -97.175 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1036.338539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.338539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.138539 (E_RNA) where: Base-Base interactions energy: -575.239 where: short stacking energy: -241.261 Base-Backbone interact. energy: 4.973 local terms energy: -287.872083 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1041.262313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.262313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.462313 (E_RNA) where: Base-Base interactions energy: -579.377 where: short stacking energy: -256.745 Base-Backbone interact. energy: 1.407 local terms energy: -290.492006 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -988.196918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.196918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.796918 (E_RNA) where: Base-Base interactions energy: -540.549 where: short stacking energy: -225.707 Base-Backbone interact. energy: -0.850 local terms energy: -270.397103 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -997.292465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.292465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.292465 (E_RNA) where: Base-Base interactions energy: -556.988 where: short stacking energy: -248.617 Base-Backbone interact. energy: -0.627 local terms energy: -268.677579 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -788.408466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.408466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.408466 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -195.574 Base-Backbone interact. energy: -1.753 local terms energy: -241.186088 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: -117.000 (S_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: -1391.320878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.320878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.720878 (E_RNA) where: Base-Base interactions energy: -820.410 where: short stacking energy: -360.246 Base-Backbone interact. energy: -0.181 local terms energy: -396.129975 where: bonds (distance) C4'-P energy: -72.615 bonds (distance) P-C4' energy: -72.915 flat angles C4'-P-C4' energy: -80.082 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -116.093 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1362.137466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.137466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.937466 (E_RNA) where: Base-Base interactions energy: -815.147 where: short stacking energy: -345.861 Base-Backbone interact. energy: -0.012 local terms energy: -368.778297 where: bonds (distance) C4'-P energy: -71.050 bonds (distance) P-C4' energy: -62.708 flat angles C4'-P-C4' energy: -81.162 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -102.957 Dist. restrs. and SS energy: -178.200 (S_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: 326 Temperature: 1.000000 Total energy: -1352.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.942362 (E_RNA) where: Base-Base interactions energy: -809.019 where: short stacking energy: -365.365 Base-Backbone interact. energy: -0.336 local terms energy: -368.587753 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -60.156 tors. eta vs tors. theta energy: -111.301 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1283.456776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.456776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.256776 (E_RNA) where: Base-Base interactions energy: -767.080 where: short stacking energy: -332.346 Base-Backbone interact. energy: -0.652 local terms energy: -337.524702 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -69.220 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -102.958 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1217.214022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.214022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.014022 (E_RNA) where: Base-Base interactions energy: -704.808 where: short stacking energy: -312.888 Base-Backbone interact. energy: -1.399 local terms energy: -332.807688 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -67.398 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -93.057 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1051.707018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.707018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.707018 (E_RNA) where: Base-Base interactions energy: -569.878 where: short stacking energy: -254.025 Base-Backbone interact. energy: 0.847 local terms energy: -302.675626 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -74.698 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -76.018 Dist. restrs. and SS energy: -180.000 (S_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: 326 Temperature: 1.200000 Total energy: -1064.042965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.042965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.642965 (E_RNA) where: Base-Base interactions energy: -598.279 where: short stacking energy: -256.795 Base-Backbone interact. energy: -1.039 local terms energy: -288.325507 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1010.972201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.972201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.372201 (E_RNA) where: Base-Base interactions energy: -547.122 where: short stacking energy: -242.227 Base-Backbone interact. energy: -0.541 local terms energy: -288.709063 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -988.960331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.960331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.160331 (E_RNA) where: Base-Base interactions energy: -534.870 where: short stacking energy: -228.529 Base-Backbone interact. energy: -1.316 local terms energy: -279.974075 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -779.894669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.894669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.494669 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -192.621 Base-Backbone interact. energy: 0.562 local terms energy: -211.330429 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: -122.400 (S_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: -1371.173162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.173162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.973162 (E_RNA) where: Base-Base interactions energy: -821.868 where: short stacking energy: -360.391 Base-Backbone interact. energy: -1.650 local terms energy: -369.455584 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -72.070 flat angles C4'-P-C4' energy: -77.875 flat angles P-C4'-P energy: -55.755 tors. eta vs tors. theta energy: -105.527 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1350.456096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.456096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.056096 (E_RNA) where: Base-Base interactions energy: -814.822 where: short stacking energy: -345.312 Base-Backbone interact. energy: -0.391 local terms energy: -358.842364 where: bonds (distance) C4'-P energy: -62.289 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -78.329 flat angles P-C4'-P energy: -50.446 tors. eta vs tors. theta energy: -102.078 Dist. restrs. and SS energy: -176.400 (S_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: 327 Temperature: 1.000000 Total energy: -1333.958224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.958224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.958224 (E_RNA) where: Base-Base interactions energy: -800.524 where: short stacking energy: -347.512 Base-Backbone interact. energy: -0.427 local terms energy: -353.007196 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -104.338 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1289.090604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.090604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.090604 (E_RNA) where: Base-Base interactions energy: -752.640 where: short stacking energy: -332.950 Base-Backbone interact. energy: -0.908 local terms energy: -355.542395 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -100.339 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1230.548951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.548951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.148951 (E_RNA) where: Base-Base interactions energy: -720.039 where: short stacking energy: -321.122 Base-Backbone interact. energy: -0.845 local terms energy: -333.264597 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -68.865 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -104.600 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1076.693349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.693349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.693349 (E_RNA) where: Base-Base interactions energy: -600.686 where: short stacking energy: -288.074 Base-Backbone interact. energy: -0.360 local terms energy: -295.648092 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: -180.000 (S_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: 327 Temperature: 1.200000 Total energy: -1051.558294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.558294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.758294 (E_RNA) where: Base-Base interactions energy: -588.234 where: short stacking energy: -236.138 Base-Backbone interact. energy: -0.105 local terms energy: -290.419339 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1014.936424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.936424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.536424 (E_RNA) where: Base-Base interactions energy: -573.046 where: short stacking energy: -247.182 Base-Backbone interact. energy: 1.459 local terms energy: -266.949117 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -62.002 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -969.696470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.696470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.696470 (E_RNA) where: Base-Base interactions energy: -520.900 where: short stacking energy: -225.954 Base-Backbone interact. energy: -1.261 local terms energy: -267.535793 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -778.799560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.799560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.799560 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -171.804 Base-Backbone interact. energy: 1.871 local terms energy: -242.162362 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: -117.000 (S_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: -1402.215086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.215086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.215086 (E_RNA) where: Base-Base interactions energy: -847.191 where: short stacking energy: -374.661 Base-Backbone interact. energy: 3.009 local terms energy: -378.032397 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -73.557 flat angles C4'-P-C4' energy: -77.019 flat angles P-C4'-P energy: -53.825 tors. eta vs tors. theta energy: -112.295 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1325.729763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.729763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.729763 (E_RNA) where: Base-Base interactions energy: -797.700 where: short stacking energy: -346.847 Base-Backbone interact. energy: -0.801 local terms energy: -347.229628 where: bonds (distance) C4'-P energy: -64.890 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -58.326 tors. eta vs tors. theta energy: -88.906 Dist. restrs. and SS energy: -180.000 (S_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: 328 Temperature: 1.000000 Total energy: -1335.459532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.459532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.259532 (E_RNA) where: Base-Base interactions energy: -817.509 where: short stacking energy: -356.044 Base-Backbone interact. energy: -0.867 local terms energy: -338.884120 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -72.009 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -109.964 Dist. restrs. and SS energy: -178.200 (S_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: 328 Temperature: 1.050000 Total energy: -1278.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.494669 (E_RNA) where: Base-Base interactions energy: -768.889 where: short stacking energy: -326.212 Base-Backbone interact. energy: -0.620 local terms energy: -330.986370 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -88.939 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1252.108099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.108099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.908099 (E_RNA) where: Base-Base interactions energy: -753.310 where: short stacking energy: -338.596 Base-Backbone interact. energy: 0.424 local terms energy: -321.021838 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -99.521 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1062.184560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.184560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.584560 (E_RNA) where: Base-Base interactions energy: -589.997 where: short stacking energy: -271.109 Base-Backbone interact. energy: 0.256 local terms energy: -297.844191 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -64.951 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: -174.600 (S_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: 328 Temperature: 1.200000 Total energy: -1040.924608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.924608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.724608 (E_RNA) where: Base-Base interactions energy: -582.525 where: short stacking energy: -262.462 Base-Backbone interact. energy: -0.826 local terms energy: -279.373432 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1018.894685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.894685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.894685 (E_RNA) where: Base-Base interactions energy: -546.190 where: short stacking energy: -227.132 Base-Backbone interact. energy: -0.857 local terms energy: -291.847424 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -70.559 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -974.806899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.806899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.806899 (E_RNA) where: Base-Base interactions energy: -548.862 where: short stacking energy: -234.057 Base-Backbone interact. energy: 0.305 local terms energy: -246.249819 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -760.466944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.466944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.466944 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.817 local terms energy: -237.159068 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: -108.000 (S_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: -1405.818842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.818842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.818842 (E_RNA) where: Base-Base interactions energy: -844.081 where: short stacking energy: -383.576 Base-Backbone interact. energy: -0.908 local terms energy: -380.830115 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -67.924 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -116.691 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1352.097066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.097066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.897066 (E_RNA) where: Base-Base interactions energy: -808.253 where: short stacking energy: -363.958 Base-Backbone interact. energy: -0.123 local terms energy: -365.521291 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -105.380 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1303.248747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.248747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.248747 (E_RNA) where: Base-Base interactions energy: -787.947 where: short stacking energy: -341.815 Base-Backbone interact. energy: -0.930 local terms energy: -334.371328 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -68.685 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -93.832 Dist. restrs. and SS energy: -180.000 (S_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: 329 Temperature: 1.050000 Total energy: -1290.256412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.256412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.256412 (E_RNA) where: Base-Base interactions energy: -764.033 where: short stacking energy: -352.095 Base-Backbone interact. energy: -1.075 local terms energy: -345.147699 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -77.945 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -106.258 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1219.706887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.706887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.706887 (E_RNA) where: Base-Base interactions energy: -717.760 where: short stacking energy: -318.624 Base-Backbone interact. energy: 0.176 local terms energy: -322.123465 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -93.894 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1048.998214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.998214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.598214 (E_RNA) where: Base-Base interactions energy: -584.059 where: short stacking energy: -265.545 Base-Backbone interact. energy: -0.963 local terms energy: -287.576392 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: -176.400 (S_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: 329 Temperature: 1.200000 Total energy: -1028.493481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.493481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.093481 (E_RNA) where: Base-Base interactions energy: -548.375 where: short stacking energy: -247.005 Base-Backbone interact. energy: -0.608 local terms energy: -312.110684 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -69.250 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1010.219840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.219840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.819840 (E_RNA) where: Base-Base interactions energy: -563.860 where: short stacking energy: -247.543 Base-Backbone interact. energy: -1.938 local terms energy: -268.022108 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -981.879334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.879334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.279334 (E_RNA) where: Base-Base interactions energy: -540.896 where: short stacking energy: -228.582 Base-Backbone interact. energy: -0.599 local terms energy: -265.784242 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -778.591602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.591602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.191602 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -192.483 Base-Backbone interact. energy: 0.008 local terms energy: -222.742560 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1399.362889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.162889 (E_RNA) where: Base-Base interactions energy: -851.824 where: short stacking energy: -381.799 Base-Backbone interact. energy: -1.107 local terms energy: -368.231211 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -113.956 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1360.767900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.767900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.767900 (E_RNA) where: Base-Base interactions energy: -816.277 where: short stacking energy: -369.824 Base-Backbone interact. energy: -0.321 local terms energy: -364.169740 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -108.675 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1301.558048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.558048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.158048 (E_RNA) where: Base-Base interactions energy: -774.940 where: short stacking energy: -328.490 Base-Backbone interact. energy: -0.355 local terms energy: -349.862938 where: bonds (distance) C4'-P energy: -63.176 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -94.608 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1311.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.147549 (E_RNA) where: Base-Base interactions energy: -751.355 where: short stacking energy: -321.017 Base-Backbone interact. energy: -0.978 local terms energy: -378.814389 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -77.740 flat angles P-C4'-P energy: -60.424 tors. eta vs tors. theta energy: -105.486 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1204.283017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.283017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.683017 (E_RNA) where: Base-Base interactions energy: -701.292 where: short stacking energy: -316.588 Base-Backbone interact. energy: -0.181 local terms energy: -328.209366 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -69.677 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -92.601 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1052.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.561918 (E_RNA) where: Base-Base interactions energy: -578.864 where: short stacking energy: -271.385 Base-Backbone interact. energy: -1.394 local terms energy: -303.303648 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -66.623 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -75.716 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1005.308422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.308422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.108422 (E_RNA) where: Base-Base interactions energy: -546.152 where: short stacking energy: -230.679 Base-Backbone interact. energy: -0.755 local terms energy: -280.201269 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1019.458169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.458169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.058169 (E_RNA) where: Base-Base interactions energy: -556.443 where: short stacking energy: -248.341 Base-Backbone interact. energy: 0.625 local terms energy: -287.240526 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -991.001636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.001636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.801636 (E_RNA) where: Base-Base interactions energy: -555.900 where: short stacking energy: -232.073 Base-Backbone interact. energy: -0.145 local terms energy: -256.756472 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -767.818831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.818831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.218831 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -180.389 Base-Backbone interact. energy: -0.161 local terms energy: -234.410506 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1401.244378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.244378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.244378 (E_RNA) where: Base-Base interactions energy: -837.400 where: short stacking energy: -372.978 Base-Backbone interact. energy: -0.579 local terms energy: -383.265110 where: bonds (distance) C4'-P energy: -75.197 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -75.922 flat angles P-C4'-P energy: -52.760 tors. eta vs tors. theta energy: -115.761 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1371.772899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.772899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.772899 (E_RNA) where: Base-Base interactions energy: -804.509 where: short stacking energy: -362.111 Base-Backbone interact. energy: -0.456 local terms energy: -386.808439 where: bonds (distance) C4'-P energy: -63.582 bonds (distance) P-C4' energy: -73.275 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -111.889 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1352.379252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.379252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.379252 (E_RNA) where: Base-Base interactions energy: -831.037 where: short stacking energy: -364.746 Base-Backbone interact. energy: -0.191 local terms energy: -341.151949 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1292.720886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.720886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.520886 (E_RNA) where: Base-Base interactions energy: -787.569 where: short stacking energy: -332.674 Base-Backbone interact. energy: 0.465 local terms energy: -327.417452 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -52.028 tors. eta vs tors. theta energy: -98.464 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1170.054500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.054500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.654500 (E_RNA) where: Base-Base interactions energy: -664.091 where: short stacking energy: -283.055 Base-Backbone interact. energy: -1.026 local terms energy: -328.537871 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -73.309 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1049.528945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.528945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.928945 (E_RNA) where: Base-Base interactions energy: -569.781 where: short stacking energy: -258.879 Base-Backbone interact. energy: -0.233 local terms energy: -304.915789 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: -174.600 (S_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: 331 Temperature: 1.200000 Total energy: -1013.529899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.529899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.529899 (E_RNA) where: Base-Base interactions energy: -548.078 where: short stacking energy: -240.128 Base-Backbone interact. energy: -2.353 local terms energy: -283.098798 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1015.090830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.090830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.090830 (E_RNA) where: Base-Base interactions energy: -554.413 where: short stacking energy: -239.756 Base-Backbone interact. energy: -1.515 local terms energy: -279.162280 where: bonds (distance) C4'-P energy: -62.417 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -999.794326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.794326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.794326 (E_RNA) where: Base-Base interactions energy: -542.153 where: short stacking energy: -215.222 Base-Backbone interact. energy: -1.099 local terms energy: -276.542229 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -799.854157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.854157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.254157 (E_RNA) where: Base-Base interactions energy: -453.267 where: short stacking energy: -196.213 Base-Backbone interact. energy: -0.275 local terms energy: -225.711829 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1402.882215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.882215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.682215 (E_RNA) where: Base-Base interactions energy: -832.395 where: short stacking energy: -359.293 Base-Backbone interact. energy: -0.512 local terms energy: -391.775154 where: bonds (distance) C4'-P energy: -78.416 bonds (distance) P-C4' energy: -66.597 flat angles C4'-P-C4' energy: -81.691 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -113.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1377.760624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.760624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.760624 (E_RNA) where: Base-Base interactions energy: -820.433 where: short stacking energy: -368.096 Base-Backbone interact. energy: 0.852 local terms energy: -378.178870 where: bonds (distance) C4'-P energy: -64.970 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -75.663 flat angles P-C4'-P energy: -59.205 tors. eta vs tors. theta energy: -115.872 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1365.772969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.772969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.772969 (E_RNA) where: Base-Base interactions energy: -815.626 where: short stacking energy: -356.149 Base-Backbone interact. energy: -0.095 local terms energy: -370.051832 where: bonds (distance) C4'-P energy: -70.721 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -110.846 Dist. restrs. and SS energy: -180.000 (S_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: 332 Temperature: 1.050000 Total energy: -1307.195799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.195799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.195799 (E_RNA) where: Base-Base interactions energy: -777.664 where: short stacking energy: -349.275 Base-Backbone interact. energy: -0.938 local terms energy: -348.593626 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -106.185 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1218.943101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.943101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.543101 (E_RNA) where: Base-Base interactions energy: -710.759 where: short stacking energy: -315.676 Base-Backbone interact. energy: 0.030 local terms energy: -331.814559 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -90.899 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1040.857497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.857497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.457497 (E_RNA) where: Base-Base interactions energy: -562.527 where: short stacking energy: -249.314 Base-Backbone interact. energy: -0.180 local terms energy: -301.749857 where: bonds (distance) C4'-P energy: -66.122 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -64.630 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1025.630903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.630903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.430903 (E_RNA) where: Base-Base interactions energy: -549.117 where: short stacking energy: -239.457 Base-Backbone interact. energy: -0.119 local terms energy: -298.195069 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -55.661 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1020.647117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.647117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.247117 (E_RNA) where: Base-Base interactions energy: -572.689 where: short stacking energy: -251.833 Base-Backbone interact. energy: -0.876 local terms energy: -270.682847 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -984.963845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.963845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.763845 (E_RNA) where: Base-Base interactions energy: -535.634 where: short stacking energy: -240.849 Base-Backbone interact. energy: -0.629 local terms energy: -270.500158 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -795.268522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.268522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.468522 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -183.692 Base-Backbone interact. energy: -1.105 local terms energy: -246.917026 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1392.335282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.335282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.135282 (E_RNA) where: Base-Base interactions energy: -823.527 where: short stacking energy: -371.360 Base-Backbone interact. energy: -0.038 local terms energy: -390.570100 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -60.981 tors. eta vs tors. theta energy: -119.118 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1375.446095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.446095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.246095 (E_RNA) where: Base-Base interactions energy: -828.437 where: short stacking energy: -364.981 Base-Backbone interact. energy: 0.654 local terms energy: -369.462946 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -61.592 tors. eta vs tors. theta energy: -108.351 Dist. restrs. and SS energy: -178.200 (S_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: 333 Temperature: 1.000000 Total energy: -1333.537437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.537437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.537437 (E_RNA) where: Base-Base interactions energy: -799.488 where: short stacking energy: -357.553 Base-Backbone interact. energy: -0.794 local terms energy: -353.255203 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -71.886 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -105.919 Dist. restrs. and SS energy: -180.000 (S_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: 333 Temperature: 1.050000 Total energy: -1295.596869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.596869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.396869 (E_RNA) where: Base-Base interactions energy: -769.705 where: short stacking energy: -324.141 Base-Backbone interact. energy: -0.731 local terms energy: -346.960863 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -50.333 tors. eta vs tors. theta energy: -95.519 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1221.290892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.290892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.090892 (E_RNA) where: Base-Base interactions energy: -710.380 where: short stacking energy: -305.600 Base-Backbone interact. energy: 0.460 local terms energy: -333.170807 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -89.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1116.892731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.892731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.292731 (E_RNA) where: Base-Base interactions energy: -626.881 where: short stacking energy: -280.560 Base-Backbone interact. energy: 0.114 local terms energy: -315.525077 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -73.821 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -89.662 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1016.153159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.153159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.953159 (E_RNA) where: Base-Base interactions energy: -553.988 where: short stacking energy: -250.830 Base-Backbone interact. energy: -0.940 local terms energy: -292.024818 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -73.678 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -67.290 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1010.341123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.341123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.141123 (E_RNA) where: Base-Base interactions energy: -560.017 where: short stacking energy: -242.581 Base-Backbone interact. energy: -1.961 local terms energy: -270.163350 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -986.868492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.868492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.668492 (E_RNA) where: Base-Base interactions energy: -540.508 where: short stacking energy: -233.008 Base-Backbone interact. energy: -1.741 local terms energy: -266.419452 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -783.949771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.949771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.149771 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -171.411 Base-Backbone interact. energy: 0.586 local terms energy: -242.901088 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1410.514596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.514596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.114596 (E_RNA) where: Base-Base interactions energy: -859.964 where: short stacking energy: -373.066 Base-Backbone interact. energy: -0.496 local terms energy: -373.654858 where: bonds (distance) C4'-P energy: -58.381 bonds (distance) P-C4' energy: -67.122 flat angles C4'-P-C4' energy: -80.218 flat angles P-C4'-P energy: -54.219 tors. eta vs tors. theta energy: -113.716 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1353.617527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.617527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.417527 (E_RNA) where: Base-Base interactions energy: -805.324 where: short stacking energy: -347.479 Base-Backbone interact. energy: -0.193 local terms energy: -369.900248 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -78.815 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -107.355 Dist. restrs. and SS energy: -178.200 (S_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: 334 Temperature: 1.000000 Total energy: -1344.171085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.171085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.971085 (E_RNA) where: Base-Base interactions energy: -810.903 where: short stacking energy: -352.226 Base-Backbone interact. energy: 0.101 local terms energy: -355.169170 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -72.385 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -109.097 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1281.102595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.102595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.902595 (E_RNA) where: Base-Base interactions energy: -765.021 where: short stacking energy: -343.709 Base-Backbone interact. energy: -0.883 local terms energy: -336.998143 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -48.244 tors. eta vs tors. theta energy: -97.374 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1224.298488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.898488 (E_RNA) where: Base-Base interactions energy: -724.437 where: short stacking energy: -314.958 Base-Backbone interact. energy: -0.224 local terms energy: -323.237508 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -94.096 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1133.717242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.717242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.517242 (E_RNA) where: Base-Base interactions energy: -670.420 where: short stacking energy: -285.140 Base-Backbone interact. energy: -0.337 local terms energy: -284.760580 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1026.579529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.579529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.379529 (E_RNA) where: Base-Base interactions energy: -576.772 where: short stacking energy: -255.190 Base-Backbone interact. energy: 1.465 local terms energy: -273.072821 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -69.151 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1013.627574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.627574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.427574 (E_RNA) where: Base-Base interactions energy: -554.796 where: short stacking energy: -228.715 Base-Backbone interact. energy: 0.676 local terms energy: -281.307327 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -999.439944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.439944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.639944 (E_RNA) where: Base-Base interactions energy: -554.748 where: short stacking energy: -249.794 Base-Backbone interact. energy: -1.717 local terms energy: -270.175318 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -776.074809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.074809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.074809 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -181.486 Base-Backbone interact. energy: 0.462 local terms energy: -240.421108 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1409.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.849462 (E_RNA) where: Base-Base interactions energy: -840.973 where: short stacking energy: -367.440 Base-Backbone interact. energy: -1.205 local terms energy: -388.671458 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -80.929 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -109.058 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1350.281673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.281673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.281673 (E_RNA) where: Base-Base interactions energy: -828.374 where: short stacking energy: -356.278 Base-Backbone interact. energy: -0.316 local terms energy: -341.591953 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -71.269 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -107.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1369.444460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.444460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.444460 (E_RNA) where: Base-Base interactions energy: -810.913 where: short stacking energy: -331.352 Base-Backbone interact. energy: -1.140 local terms energy: -377.390620 where: bonds (distance) C4'-P energy: -66.790 bonds (distance) P-C4' energy: -70.617 flat angles C4'-P-C4' energy: -79.006 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -106.821 Dist. restrs. and SS energy: -180.000 (S_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: 335 Temperature: 1.050000 Total energy: -1286.342325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.342325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.942325 (E_RNA) where: Base-Base interactions energy: -779.289 where: short stacking energy: -352.169 Base-Backbone interact. energy: -0.748 local terms energy: -329.906090 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -96.421 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1200.353787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.353787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.353787 (E_RNA) where: Base-Base interactions energy: -686.942 where: short stacking energy: -300.550 Base-Backbone interact. energy: -0.858 local terms energy: -332.554265 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -68.902 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -92.869 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1163.407622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.407622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.207622 (E_RNA) where: Base-Base interactions energy: -663.404 where: short stacking energy: -289.272 Base-Backbone interact. energy: -1.276 local terms energy: -320.527412 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -83.603 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1043.608336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.608336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.808336 (E_RNA) where: Base-Base interactions energy: -592.434 where: short stacking energy: -278.148 Base-Backbone interact. energy: -0.740 local terms energy: -277.633783 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -68.653 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -996.071025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.071025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.671025 (E_RNA) where: Base-Base interactions energy: -561.579 where: short stacking energy: -245.959 Base-Backbone interact. energy: 3.232 local terms energy: -261.323816 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -978.565729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.565729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.965729 (E_RNA) where: Base-Base interactions energy: -557.964 where: short stacking energy: -247.727 Base-Backbone interact. energy: -0.865 local terms energy: -245.136048 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -812.997537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.997537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.597537 (E_RNA) where: Base-Base interactions energy: -451.491 where: short stacking energy: -216.484 Base-Backbone interact. energy: -2.366 local terms energy: -236.740122 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1399.953224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.953224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.753224 (E_RNA) where: Base-Base interactions energy: -841.882 where: short stacking energy: -356.268 Base-Backbone interact. energy: -0.165 local terms energy: -379.705683 where: bonds (distance) C4'-P energy: -69.903 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -75.228 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -108.783 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1358.038453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.038453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.038453 (E_RNA) where: Base-Base interactions energy: -811.276 where: short stacking energy: -351.362 Base-Backbone interact. energy: -1.106 local terms energy: -365.655730 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -73.665 flat angles C4'-P-C4' energy: -76.632 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -111.861 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1384.707951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.707951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.507951 (E_RNA) where: Base-Base interactions energy: -824.323 where: short stacking energy: -363.199 Base-Backbone interact. energy: -0.542 local terms energy: -381.643458 where: bonds (distance) C4'-P energy: -64.599 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -82.045 flat angles P-C4'-P energy: -55.662 tors. eta vs tors. theta energy: -112.871 Dist. restrs. and SS energy: -178.200 (S_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: 336 Temperature: 1.050000 Total energy: -1274.901714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.901714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.701714 (E_RNA) where: Base-Base interactions energy: -752.359 where: short stacking energy: -315.489 Base-Backbone interact. energy: -0.632 local terms energy: -343.711119 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -104.286 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1211.572135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.572135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.172135 (E_RNA) where: Base-Base interactions energy: -703.842 where: short stacking energy: -302.932 Base-Backbone interact. energy: -0.330 local terms energy: -330.999819 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -74.889 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -90.672 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1118.916090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.916090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.916090 (E_RNA) where: Base-Base interactions energy: -628.799 where: short stacking energy: -281.674 Base-Backbone interact. energy: -0.580 local terms energy: -309.537205 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: -180.000 (S_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: 336 Temperature: 1.200000 Total energy: -1027.219789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.219789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.019789 (E_RNA) where: Base-Base interactions energy: -555.563 where: short stacking energy: -239.644 Base-Backbone interact. energy: -0.765 local terms energy: -292.692239 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1002.338375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.338375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.338375 (E_RNA) where: Base-Base interactions energy: -564.755 where: short stacking energy: -242.149 Base-Backbone interact. energy: -0.912 local terms energy: -256.670585 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -976.863390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.863390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.663390 (E_RNA) where: Base-Base interactions energy: -539.487 where: short stacking energy: -235.803 Base-Backbone interact. energy: -0.227 local terms energy: -258.949372 where: bonds (distance) C4'-P energy: -61.902 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -793.502907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.502907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.702907 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -182.063 Base-Backbone interact. energy: 1.943 local terms energy: -243.038436 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1405.351280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.351280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.351280 (E_RNA) where: Base-Base interactions energy: -859.255 where: short stacking energy: -379.200 Base-Backbone interact. energy: 1.280 local terms energy: -367.376446 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -110.662 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1384.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.803071 (E_RNA) where: Base-Base interactions energy: -845.686 where: short stacking energy: -363.092 Base-Backbone interact. energy: -0.186 local terms energy: -359.931201 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -72.664 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -105.443 Dist. restrs. and SS energy: -178.200 (S_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: 337 Temperature: 1.000000 Total energy: -1331.407275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.407275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.407275 (E_RNA) where: Base-Base interactions energy: -778.838 where: short stacking energy: -334.104 Base-Backbone interact. energy: -0.526 local terms energy: -372.043498 where: bonds (distance) C4'-P energy: -64.402 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -105.315 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1276.895097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.895097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.095097 (E_RNA) where: Base-Base interactions energy: -779.069 where: short stacking energy: -333.053 Base-Backbone interact. energy: -0.328 local terms energy: -324.697689 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -94.221 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1203.516296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.516296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.516296 (E_RNA) where: Base-Base interactions energy: -700.161 where: short stacking energy: -313.532 Base-Backbone interact. energy: -0.866 local terms energy: -322.489438 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -90.309 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1092.476756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.476756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.076756 (E_RNA) where: Base-Base interactions energy: -605.708 where: short stacking energy: -271.308 Base-Backbone interact. energy: -1.009 local terms energy: -309.359574 where: bonds (distance) C4'-P energy: -62.123 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -68.393 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1088.299591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.299591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.099591 (E_RNA) where: Base-Base interactions energy: -611.368 where: short stacking energy: -260.200 Base-Backbone interact. energy: -1.252 local terms energy: -297.479763 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -71.173 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1007.484513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.484513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.484513 (E_RNA) where: Base-Base interactions energy: -543.922 where: short stacking energy: -228.423 Base-Backbone interact. energy: -2.678 local terms energy: -280.884526 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -980.025247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.025247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.625247 (E_RNA) where: Base-Base interactions energy: -547.697 where: short stacking energy: -231.159 Base-Backbone interact. energy: -1.462 local terms energy: -254.466133 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -796.651105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.651105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.851105 (E_RNA) where: Base-Base interactions energy: -447.811 where: short stacking energy: -196.041 Base-Backbone interact. energy: 6.504 local terms energy: -236.544150 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1406.066239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.066239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.066239 (E_RNA) where: Base-Base interactions energy: -848.427 where: short stacking energy: -358.039 Base-Backbone interact. energy: -0.432 local terms energy: -377.206791 where: bonds (distance) C4'-P energy: -65.796 bonds (distance) P-C4' energy: -67.175 flat angles C4'-P-C4' energy: -81.704 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -106.351 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1381.179346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.179346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.979346 (E_RNA) where: Base-Base interactions energy: -832.621 where: short stacking energy: -357.419 Base-Backbone interact. energy: 0.174 local terms energy: -370.532257 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -69.263 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -54.546 tors. eta vs tors. theta energy: -112.187 Dist. restrs. and SS energy: -178.200 (S_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: 338 Temperature: 1.000000 Total energy: -1326.820167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.820167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.620167 (E_RNA) where: Base-Base interactions energy: -793.228 where: short stacking energy: -356.291 Base-Backbone interact. energy: -2.435 local terms energy: -352.957565 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -53.391 tors. eta vs tors. theta energy: -106.376 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1293.175263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.175263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.975263 (E_RNA) where: Base-Base interactions energy: -757.631 where: short stacking energy: -322.486 Base-Backbone interact. energy: 0.938 local terms energy: -358.282574 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -81.080 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -100.621 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1225.192526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.192526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.392526 (E_RNA) where: Base-Base interactions energy: -720.651 where: short stacking energy: -320.702 Base-Backbone interact. energy: -1.127 local terms energy: -330.614576 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -69.175 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -99.005 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1058.753700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.753700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.553700 (E_RNA) where: Base-Base interactions energy: -587.082 where: short stacking energy: -267.989 Base-Backbone interact. energy: -1.071 local terms energy: -292.400623 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1097.400659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.400659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.800659 (E_RNA) where: Base-Base interactions energy: -639.358 where: short stacking energy: -282.331 Base-Backbone interact. energy: -1.531 local terms energy: -281.911788 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -75.118 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1004.251538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.251538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.851538 (E_RNA) where: Base-Base interactions energy: -539.556 where: short stacking energy: -247.524 Base-Backbone interact. energy: 1.292 local terms energy: -289.587471 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -70.177 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -974.302171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.302171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.302171 (E_RNA) where: Base-Base interactions energy: -543.611 where: short stacking energy: -246.358 Base-Backbone interact. energy: -1.631 local terms energy: -258.060460 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -819.385472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.385472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.985472 (E_RNA) where: Base-Base interactions energy: -470.398 where: short stacking energy: -200.418 Base-Backbone interact. energy: -1.297 local terms energy: -225.289988 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1392.843342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.843342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.843342 (E_RNA) where: Base-Base interactions energy: -845.467 where: short stacking energy: -356.156 Base-Backbone interact. energy: 0.245 local terms energy: -367.621356 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -102.134 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1407.812956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.812956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.612956 (E_RNA) where: Base-Base interactions energy: -847.665 where: short stacking energy: -369.714 Base-Backbone interact. energy: 0.649 local terms energy: -382.597416 where: bonds (distance) C4'-P energy: -70.392 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -82.321 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: -178.200 (S_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: 339 Temperature: 1.000000 Total energy: -1331.321227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.321227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.321227 (E_RNA) where: Base-Base interactions energy: -803.665 where: short stacking energy: -343.484 Base-Backbone interact. energy: 1.206 local terms energy: -348.862818 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -69.372 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -103.017 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1255.547343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.347343 (E_RNA) where: Base-Base interactions energy: -743.309 where: short stacking energy: -324.968 Base-Backbone interact. energy: 0.057 local terms energy: -334.095999 where: bonds (distance) C4'-P energy: -68.800 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -96.693 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1232.090781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.090781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.890781 (E_RNA) where: Base-Base interactions energy: -720.464 where: short stacking energy: -311.595 Base-Backbone interact. energy: -0.452 local terms energy: -332.975007 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -95.945 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1101.203641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.203641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.603641 (E_RNA) where: Base-Base interactions energy: -637.096 where: short stacking energy: -287.336 Base-Backbone interact. energy: -0.993 local terms energy: -288.514482 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -70.833 Dist. restrs. and SS energy: -174.600 (S_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: 339 Temperature: 1.200000 Total energy: -1035.520091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.520091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.320091 (E_RNA) where: Base-Base interactions energy: -576.045 where: short stacking energy: -254.974 Base-Backbone interact. energy: 0.070 local terms energy: -281.344997 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -998.512724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.512724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.512724 (E_RNA) where: Base-Base interactions energy: -553.111 where: short stacking energy: -245.129 Base-Backbone interact. energy: -1.256 local terms energy: -273.145663 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -982.429409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.029409 (E_RNA) where: Base-Base interactions energy: -543.399 where: short stacking energy: -243.130 Base-Backbone interact. energy: 1.516 local terms energy: -264.146575 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -778.025069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.025069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.425069 (E_RNA) where: Base-Base interactions energy: -452.803 where: short stacking energy: -188.996 Base-Backbone interact. energy: -0.100 local terms energy: -213.522185 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: -111.600 (S_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: 340 Temperature: 0.900000 Total energy: -1426.695345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.695345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.695345 (E_RNA) where: Base-Base interactions energy: -863.936 where: short stacking energy: -376.925 Base-Backbone interact. energy: -0.188 local terms energy: -382.571303 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -78.253 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -120.711 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1364.001709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.001709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.001709 (E_RNA) where: Base-Base interactions energy: -831.697 where: short stacking energy: -357.692 Base-Backbone interact. energy: -0.947 local terms energy: -351.357832 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -75.577 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -105.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1319.160443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.160443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.560443 (E_RNA) where: Base-Base interactions energy: -795.264 where: short stacking energy: -349.531 Base-Backbone interact. energy: -0.259 local terms energy: -349.037816 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -68.782 flat angles P-C4'-P energy: -50.613 tors. eta vs tors. theta energy: -105.596 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1213.077957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.077957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.677957 (E_RNA) where: Base-Base interactions energy: -694.167 where: short stacking energy: -297.989 Base-Backbone interact. energy: -1.111 local terms energy: -341.399661 where: bonds (distance) C4'-P energy: -61.816 bonds (distance) P-C4' energy: -70.053 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -89.169 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1236.480406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.480406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.480406 (E_RNA) where: Base-Base interactions energy: -722.431 where: short stacking energy: -321.341 Base-Backbone interact. energy: 0.260 local terms energy: -334.309760 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -59.645 tors. eta vs tors. theta energy: -96.146 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1096.550833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.550833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.950833 (E_RNA) where: Base-Base interactions energy: -610.079 where: short stacking energy: -267.379 Base-Backbone interact. energy: 0.595 local terms energy: -312.466649 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -68.493 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1047.267080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.267080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.667080 (E_RNA) where: Base-Base interactions energy: -583.593 where: short stacking energy: -267.276 Base-Backbone interact. energy: 0.938 local terms energy: -290.012261 where: bonds (distance) C4'-P energy: -58.098 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1021.699229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.699229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.899229 (E_RNA) where: Base-Base interactions energy: -572.824 where: short stacking energy: -250.968 Base-Backbone interact. energy: -0.385 local terms energy: -275.690040 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -992.705370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.705370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.905370 (E_RNA) where: Base-Base interactions energy: -547.228 where: short stacking energy: -218.177 Base-Backbone interact. energy: -0.929 local terms energy: -271.748600 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -789.840281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.840281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.040281 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -172.369 Base-Backbone interact. energy: -1.761 local terms energy: -226.239843 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: -118.800 (S_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: 341 Temperature: 0.900000 Total energy: -1449.790342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.790342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.390342 (E_RNA) where: Base-Base interactions energy: -880.547 where: short stacking energy: -391.867 Base-Backbone interact. energy: -0.087 local terms energy: -392.756597 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -74.963 flat angles C4'-P-C4' energy: -80.540 flat angles P-C4'-P energy: -58.093 tors. eta vs tors. theta energy: -120.528 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1383.765412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.765412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.565412 (E_RNA) where: Base-Base interactions energy: -838.460 where: short stacking energy: -350.223 Base-Backbone interact. energy: -0.182 local terms energy: -366.923165 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -78.177 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -103.663 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1319.615400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.615400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.215400 (E_RNA) where: Base-Base interactions energy: -784.295 where: short stacking energy: -339.141 Base-Backbone interact. energy: -0.505 local terms energy: -358.415596 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -73.561 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -102.506 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1301.603348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.603348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.403348 (E_RNA) where: Base-Base interactions energy: -779.809 where: short stacking energy: -334.834 Base-Backbone interact. energy: -0.319 local terms energy: -343.274959 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -67.294 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -102.368 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1206.478445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.478445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.478445 (E_RNA) where: Base-Base interactions energy: -705.805 where: short stacking energy: -284.905 Base-Backbone interact. energy: -0.690 local terms energy: -319.983623 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -89.554 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1078.644971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.644971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.644971 (E_RNA) where: Base-Base interactions energy: -603.527 where: short stacking energy: -261.767 Base-Backbone interact. energy: 0.065 local terms energy: -295.183278 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -69.559 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1022.157087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.157087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.757087 (E_RNA) where: Base-Base interactions energy: -563.320 where: short stacking energy: -240.076 Base-Backbone interact. energy: -1.082 local terms energy: -281.354862 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1031.004125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.004125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.404125 (E_RNA) where: Base-Base interactions energy: -589.223 where: short stacking energy: -261.422 Base-Backbone interact. energy: 4.268 local terms energy: -271.449520 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: -174.600 (S_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: 341 Temperature: 1.300000 Total energy: -992.939592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.939592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.739592 (E_RNA) where: Base-Base interactions energy: -553.642 where: short stacking energy: -232.764 Base-Backbone interact. energy: -1.548 local terms energy: -259.550297 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -798.065736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.065736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.665736 (E_RNA) where: Base-Base interactions energy: -459.013 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.080 local terms energy: -225.573023 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: -113.400 (S_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: -1438.055336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.055336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.855336 (E_RNA) where: Base-Base interactions energy: -879.448 where: short stacking energy: -379.035 Base-Backbone interact. energy: -0.226 local terms energy: -380.181054 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -115.976 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1374.954264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.954264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.954264 (E_RNA) where: Base-Base interactions energy: -828.669 where: short stacking energy: -352.158 Base-Backbone interact. energy: 0.500 local terms energy: -366.785254 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -71.129 flat angles C4'-P-C4' energy: -81.776 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -106.402 Dist. restrs. and SS energy: -180.000 (S_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: 342 Temperature: 1.000000 Total energy: -1300.601966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.601966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.201966 (E_RNA) where: Base-Base interactions energy: -767.661 where: short stacking energy: -339.811 Base-Backbone interact. energy: -0.707 local terms energy: -355.834111 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -72.416 flat angles C4'-P-C4' energy: -74.929 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -105.215 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1311.958926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.958926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.958926 (E_RNA) where: Base-Base interactions energy: -774.158 where: short stacking energy: -333.758 Base-Backbone interact. energy: 0.244 local terms energy: -358.044809 where: bonds (distance) C4'-P energy: -65.143 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -101.266 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1258.459200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.459200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.459200 (E_RNA) where: Base-Base interactions energy: -740.713 where: short stacking energy: -330.325 Base-Backbone interact. energy: -0.792 local terms energy: -336.954565 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -69.917 flat angles C4'-P-C4' energy: -70.644 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -100.722 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1058.379291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.379291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.179291 (E_RNA) where: Base-Base interactions energy: -573.025 where: short stacking energy: -246.749 Base-Backbone interact. energy: -0.636 local terms energy: -306.517915 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1016.839970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.839970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.639970 (E_RNA) where: Base-Base interactions energy: -561.829 where: short stacking energy: -236.263 Base-Backbone interact. energy: 0.157 local terms energy: -276.967462 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -998.909320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.909320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.709320 (E_RNA) where: Base-Base interactions energy: -556.192 where: short stacking energy: -238.887 Base-Backbone interact. energy: -0.705 local terms energy: -263.811768 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -967.458990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.458990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.658990 (E_RNA) where: Base-Base interactions energy: -548.208 where: short stacking energy: -231.294 Base-Backbone interact. energy: -2.413 local terms energy: -244.038276 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -770.115564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.115564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.515564 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -193.896 Base-Backbone interact. energy: 0.373 local terms energy: -221.481487 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: -111.600 (S_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: -1445.792513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.792513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.792513 (E_RNA) where: Base-Base interactions energy: -869.918 where: short stacking energy: -379.871 Base-Backbone interact. energy: -1.038 local terms energy: -394.836782 where: bonds (distance) C4'-P energy: -67.902 bonds (distance) P-C4' energy: -68.590 flat angles C4'-P-C4' energy: -83.100 flat angles P-C4'-P energy: -58.450 tors. eta vs tors. theta energy: -116.795 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1378.541065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.541065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.341065 (E_RNA) where: Base-Base interactions energy: -832.084 where: short stacking energy: -342.367 Base-Backbone interact. energy: -0.247 local terms energy: -368.010051 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -75.708 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -103.733 Dist. restrs. and SS energy: -178.200 (S_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: 343 Temperature: 1.000000 Total energy: -1339.341848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.341848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.941848 (E_RNA) where: Base-Base interactions energy: -802.427 where: short stacking energy: -341.414 Base-Backbone interact. energy: -0.732 local terms energy: -359.782556 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -103.201 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1275.391929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.391929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.191929 (E_RNA) where: Base-Base interactions energy: -740.585 where: short stacking energy: -328.426 Base-Backbone interact. energy: -0.298 local terms energy: -356.309424 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -76.701 flat angles P-C4'-P energy: -51.815 tors. eta vs tors. theta energy: -105.537 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1301.621416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.621416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.221416 (E_RNA) where: Base-Base interactions energy: -776.605 where: short stacking energy: -327.941 Base-Backbone interact. energy: -1.284 local terms energy: -347.331705 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -72.391 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -105.811 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1047.115707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.115707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.115707 (E_RNA) where: Base-Base interactions energy: -573.047 where: short stacking energy: -253.072 Base-Backbone interact. energy: 0.784 local terms energy: -294.853356 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -60.708 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1011.967659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.967659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.567659 (E_RNA) where: Base-Base interactions energy: -556.262 where: short stacking energy: -250.204 Base-Backbone interact. energy: -0.312 local terms energy: -278.994024 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -70.480 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -998.184894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.184894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.384894 (E_RNA) where: Base-Base interactions energy: -563.234 where: short stacking energy: -238.430 Base-Backbone interact. energy: -0.801 local terms energy: -261.350117 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -985.882174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.882174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.082174 (E_RNA) where: Base-Base interactions energy: -542.744 where: short stacking energy: -231.893 Base-Backbone interact. energy: -0.645 local terms energy: -269.692674 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -780.042685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.042685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.042685 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -189.609 Base-Backbone interact. energy: -1.064 local terms energy: -226.952953 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: -108.000 (S_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: 344 Temperature: 0.900000 Total energy: -1446.950955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.950955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.750955 (E_RNA) where: Base-Base interactions energy: -871.694 where: short stacking energy: -367.463 Base-Backbone interact. energy: -0.121 local terms energy: -396.935482 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -68.242 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -66.939 tors. eta vs tors. theta energy: -115.018 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1386.834875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.834875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.634875 (E_RNA) where: Base-Base interactions energy: -840.675 where: short stacking energy: -355.262 Base-Backbone interact. energy: -0.120 local terms energy: -367.839017 where: bonds (distance) C4'-P energy: -69.417 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -57.387 tors. eta vs tors. theta energy: -105.125 Dist. restrs. and SS energy: -178.200 (S_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: 344 Temperature: 1.000000 Total energy: -1346.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.008304 (E_RNA) where: Base-Base interactions energy: -803.705 where: short stacking energy: -363.628 Base-Backbone interact. energy: -0.454 local terms energy: -363.849732 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -80.902 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -113.488 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1255.711614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.711614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.111614 (E_RNA) where: Base-Base interactions energy: -744.586 where: short stacking energy: -335.939 Base-Backbone interact. energy: -0.183 local terms energy: -336.342219 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -50.642 tors. eta vs tors. theta energy: -100.076 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1282.441976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.441976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.441976 (E_RNA) where: Base-Base interactions energy: -744.529 where: short stacking energy: -322.747 Base-Backbone interact. energy: -1.372 local terms energy: -356.541111 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -75.142 flat angles P-C4'-P energy: -55.453 tors. eta vs tors. theta energy: -100.079 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1062.463173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.463173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.263173 (E_RNA) where: Base-Base interactions energy: -602.182 where: short stacking energy: -260.120 Base-Backbone interact. energy: -0.237 local terms energy: -281.844743 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1030.488727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.688727 (E_RNA) where: Base-Base interactions energy: -584.088 where: short stacking energy: -253.307 Base-Backbone interact. energy: -1.439 local terms energy: -272.161018 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -987.704514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.704514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.504514 (E_RNA) where: Base-Base interactions energy: -535.628 where: short stacking energy: -231.290 Base-Backbone interact. energy: -2.345 local terms energy: -271.531826 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -982.119927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.119927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.119927 (E_RNA) where: Base-Base interactions energy: -535.064 where: short stacking energy: -216.214 Base-Backbone interact. energy: -0.711 local terms energy: -275.345068 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -72.517 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -783.608960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.608960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.808960 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -178.744 Base-Backbone interact. energy: 8.780 local terms energy: -241.217034 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: -118.800 (S_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: 345 Temperature: 0.900000 Total energy: -1453.101619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.101619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.701619 (E_RNA) where: Base-Base interactions energy: -886.784 where: short stacking energy: -391.821 Base-Backbone interact. energy: -0.697 local terms energy: -389.220173 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -57.175 tors. eta vs tors. theta energy: -124.860 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1369.389553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.389553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.389553 (E_RNA) where: Base-Base interactions energy: -818.343 where: short stacking energy: -357.850 Base-Backbone interact. energy: -0.464 local terms energy: -370.582488 where: bonds (distance) C4'-P energy: -61.118 bonds (distance) P-C4' energy: -72.695 flat angles C4'-P-C4' energy: -85.063 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -100.769 Dist. restrs. and SS energy: -180.000 (S_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: 345 Temperature: 1.000000 Total energy: -1336.799476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.799476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.999476 (E_RNA) where: Base-Base interactions energy: -808.087 where: short stacking energy: -355.488 Base-Backbone interact. energy: -0.588 local terms energy: -355.324480 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -106.683 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1294.935242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.935242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.735242 (E_RNA) where: Base-Base interactions energy: -767.545 where: short stacking energy: -335.135 Base-Backbone interact. energy: -1.150 local terms energy: -348.041084 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -63.626 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -100.195 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1227.908751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.908751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.708751 (E_RNA) where: Base-Base interactions energy: -709.803 where: short stacking energy: -296.596 Base-Backbone interact. energy: -1.076 local terms energy: -338.829915 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -75.530 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -81.342 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1051.428993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.428993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.428993 (E_RNA) where: Base-Base interactions energy: -573.902 where: short stacking energy: -248.453 Base-Backbone interact. energy: 0.040 local terms energy: -297.566998 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1048.187515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.187515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.987515 (E_RNA) where: Base-Base interactions energy: -576.238 where: short stacking energy: -252.064 Base-Backbone interact. energy: 0.410 local terms energy: -294.158930 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -70.405 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -993.307810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.307810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.707810 (E_RNA) where: Base-Base interactions energy: -540.636 where: short stacking energy: -223.916 Base-Backbone interact. energy: 2.625 local terms energy: -280.696620 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -990.599715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.599715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.599715 (E_RNA) where: Base-Base interactions energy: -524.687 where: short stacking energy: -224.258 Base-Backbone interact. energy: -1.292 local terms energy: -284.620974 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -814.026967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.026967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.626967 (E_RNA) where: Base-Base interactions energy: -460.460 where: short stacking energy: -204.116 Base-Backbone interact. energy: -0.168 local terms energy: -230.998753 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: -122.400 (S_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: 346 Temperature: 0.900000 Total energy: -1440.658597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.658597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.658597 (E_RNA) where: Base-Base interactions energy: -864.923 where: short stacking energy: -383.052 Base-Backbone interact. energy: -0.715 local terms energy: -395.021419 where: bonds (distance) C4'-P energy: -66.028 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -62.869 tors. eta vs tors. theta energy: -124.397 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1375.398050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.398050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.198050 (E_RNA) where: Base-Base interactions energy: -838.489 where: short stacking energy: -363.522 Base-Backbone interact. energy: -0.015 local terms energy: -358.694339 where: bonds (distance) C4'-P energy: -65.466 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -76.643 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -96.010 Dist. restrs. and SS energy: -178.200 (S_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: 346 Temperature: 1.000000 Total energy: -1358.813973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.813973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.213973 (E_RNA) where: Base-Base interactions energy: -820.061 where: short stacking energy: -363.173 Base-Backbone interact. energy: -0.723 local terms energy: -363.430187 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -106.936 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1308.983941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.983941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.983941 (E_RNA) where: Base-Base interactions energy: -772.032 where: short stacking energy: -336.391 Base-Backbone interact. energy: -1.357 local terms energy: -355.594680 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -63.704 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -104.077 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1220.057927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.057927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.057927 (E_RNA) where: Base-Base interactions energy: -728.037 where: short stacking energy: -313.262 Base-Backbone interact. energy: -0.444 local terms energy: -311.577375 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -92.408 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1061.090718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.090718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.090718 (E_RNA) where: Base-Base interactions energy: -578.661 where: short stacking energy: -270.525 Base-Backbone interact. energy: -1.292 local terms energy: -301.137218 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: -180.000 (S_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: 346 Temperature: 1.200000 Total energy: -1032.838623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.838623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.038623 (E_RNA) where: Base-Base interactions energy: -565.205 where: short stacking energy: -246.362 Base-Backbone interact. energy: -0.775 local terms energy: -294.059338 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: -172.800 (S_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: 346 Temperature: 1.250000 Total energy: -1035.400733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.400733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.400733 (E_RNA) where: Base-Base interactions energy: -591.326 where: short stacking energy: -265.429 Base-Backbone interact. energy: 4.140 local terms energy: -277.215466 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -998.940352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.940352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.540352 (E_RNA) where: Base-Base interactions energy: -546.728 where: short stacking energy: -238.956 Base-Backbone interact. energy: -0.585 local terms energy: -275.226721 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -795.683846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.683846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.283846 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -199.886 Base-Backbone interact. energy: -0.078 local terms energy: -232.628955 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -122.400 (S_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: 347 Temperature: 0.900000 Total energy: -1438.192746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.192746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.992746 (E_RNA) where: Base-Base interactions energy: -858.276 where: short stacking energy: -378.898 Base-Backbone interact. energy: 0.429 local terms energy: -402.145980 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -77.875 flat angles P-C4'-P energy: -60.400 tors. eta vs tors. theta energy: -123.574 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1359.774873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.774873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.774873 (E_RNA) where: Base-Base interactions energy: -827.093 where: short stacking energy: -356.183 Base-Backbone interact. energy: -1.622 local terms energy: -351.059704 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -56.161 tors. eta vs tors. theta energy: -108.019 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1341.041218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.041218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.641218 (E_RNA) where: Base-Base interactions energy: -825.550 where: short stacking energy: -340.546 Base-Backbone interact. energy: -1.745 local terms energy: -337.346198 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -77.095 flat angles P-C4'-P energy: -53.945 tors. eta vs tors. theta energy: -103.130 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1331.186605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.186605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.186605 (E_RNA) where: Base-Base interactions energy: -795.253 where: short stacking energy: -353.001 Base-Backbone interact. energy: -0.583 local terms energy: -355.351565 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -71.553 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -103.716 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1157.257475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.257475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.657475 (E_RNA) where: Base-Base interactions energy: -659.812 where: short stacking energy: -282.059 Base-Backbone interact. energy: -0.741 local terms energy: -322.104195 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -83.170 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1056.614467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.614467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.614467 (E_RNA) where: Base-Base interactions energy: -589.863 where: short stacking energy: -263.302 Base-Backbone interact. energy: -1.842 local terms energy: -284.909903 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -73.679 Dist. restrs. and SS energy: -180.000 (S_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: 347 Temperature: 1.200000 Total energy: -1026.905439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.905439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.705439 (E_RNA) where: Base-Base interactions energy: -577.344 where: short stacking energy: -250.385 Base-Backbone interact. energy: -1.677 local terms energy: -269.685145 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -61.472 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1008.526042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.526042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.126042 (E_RNA) where: Base-Base interactions energy: -558.749 where: short stacking energy: -251.489 Base-Backbone interact. energy: -1.123 local terms energy: -272.253799 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -973.058960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.058960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.658960 (E_RNA) where: Base-Base interactions energy: -544.433 where: short stacking energy: -238.517 Base-Backbone interact. energy: 0.136 local terms energy: -252.362345 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -802.204498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.204498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.204498 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -199.783 Base-Backbone interact. energy: -1.125 local terms energy: -238.151177 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: -117.000 (S_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: 348 Temperature: 0.900000 Total energy: -1441.177933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.177933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.177933 (E_RNA) where: Base-Base interactions energy: -851.770 where: short stacking energy: -375.033 Base-Backbone interact. energy: -0.360 local terms energy: -409.047995 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -72.503 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -63.239 tors. eta vs tors. theta energy: -125.994 Dist. restrs. and SS energy: -180.000 (S_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: 348 Temperature: 0.950000 Total energy: -1385.265827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.265827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.065827 (E_RNA) where: Base-Base interactions energy: -847.985 where: short stacking energy: -360.307 Base-Backbone interact. energy: -0.437 local terms energy: -358.643638 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -69.160 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -111.138 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1329.466165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.466165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.066165 (E_RNA) where: Base-Base interactions energy: -789.067 where: short stacking energy: -347.325 Base-Backbone interact. energy: -0.245 local terms energy: -363.754389 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -56.959 tors. eta vs tors. theta energy: -110.323 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1314.729087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.729087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.529087 (E_RNA) where: Base-Base interactions energy: -808.601 where: short stacking energy: -335.314 Base-Backbone interact. energy: -2.424 local terms energy: -325.503227 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -91.193 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1182.555735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.555735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.955735 (E_RNA) where: Base-Base interactions energy: -670.157 where: short stacking energy: -289.878 Base-Backbone interact. energy: 0.042 local terms energy: -337.840174 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -72.724 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -82.019 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1066.010452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.010452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.410452 (E_RNA) where: Base-Base interactions energy: -575.122 where: short stacking energy: -270.480 Base-Backbone interact. energy: 0.381 local terms energy: -316.669800 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1005.986334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.986334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.586334 (E_RNA) where: Base-Base interactions energy: -567.932 where: short stacking energy: -231.023 Base-Backbone interact. energy: -0.800 local terms energy: -260.854294 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1017.529891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.529891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.129891 (E_RNA) where: Base-Base interactions energy: -549.344 where: short stacking energy: -230.610 Base-Backbone interact. energy: -2.005 local terms energy: -289.781308 where: bonds (distance) C4'-P energy: -62.475 bonds (distance) P-C4' energy: -65.508 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -985.881917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.881917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.081917 (E_RNA) where: Base-Base interactions energy: -534.711 where: short stacking energy: -226.536 Base-Backbone interact. energy: 0.775 local terms energy: -279.145952 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -73.431 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -786.457515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.457515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.457515 (E_RNA) where: Base-Base interactions energy: -458.498 where: short stacking energy: -208.625 Base-Backbone interact. energy: -0.528 local terms energy: -210.431126 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: -117.000 (S_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: 349 Temperature: 0.900000 Total energy: -1430.664166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.664166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.664166 (E_RNA) where: Base-Base interactions energy: -867.666 where: short stacking energy: -370.881 Base-Backbone interact. energy: -0.814 local terms energy: -382.184050 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -57.783 tors. eta vs tors. theta energy: -116.075 Dist. restrs. and SS energy: -180.000 (S_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: 349 Temperature: 0.950000 Total energy: -1368.672007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.672007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.672007 (E_RNA) where: Base-Base interactions energy: -831.624 where: short stacking energy: -357.116 Base-Backbone interact. energy: -0.196 local terms energy: -356.852075 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -114.598 Dist. restrs. and SS energy: -180.000 (S_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: 349 Temperature: 1.000000 Total energy: -1366.414770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.414770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.214770 (E_RNA) where: Base-Base interactions energy: -823.420 where: short stacking energy: -356.661 Base-Backbone interact. energy: -0.945 local terms energy: -363.850065 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -66.544 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -51.164 tors. eta vs tors. theta energy: -114.211 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1290.712428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.712428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.712428 (E_RNA) where: Base-Base interactions energy: -789.051 where: short stacking energy: -328.504 Base-Backbone interact. energy: -1.840 local terms energy: -319.821586 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -95.879 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1179.441266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.441266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.241266 (E_RNA) where: Base-Base interactions energy: -672.508 where: short stacking energy: -306.275 Base-Backbone interact. energy: -0.385 local terms energy: -328.348466 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -52.393 tors. eta vs tors. theta energy: -100.071 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1049.472427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.472427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.472427 (E_RNA) where: Base-Base interactions energy: -582.407 where: short stacking energy: -262.668 Base-Backbone interact. energy: -1.665 local terms energy: -285.400132 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -69.933 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1048.429470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.429470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.429470 (E_RNA) where: Base-Base interactions energy: -601.281 where: short stacking energy: -254.406 Base-Backbone interact. energy: 1.047 local terms energy: -277.195861 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -999.734607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.734607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.134607 (E_RNA) where: Base-Base interactions energy: -553.843 where: short stacking energy: -235.595 Base-Backbone interact. energy: 0.203 local terms energy: -271.494263 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -971.905036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.905036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.305036 (E_RNA) where: Base-Base interactions energy: -523.681 where: short stacking energy: -212.119 Base-Backbone interact. energy: -1.067 local terms energy: -272.557563 where: bonds (distance) C4'-P energy: -65.818 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -776.868030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.868030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.868030 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -183.942 Base-Backbone interact. energy: -1.393 local terms energy: -214.008291 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1424.898958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.898958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.698958 (E_RNA) where: Base-Base interactions energy: -867.496 where: short stacking energy: -368.989 Base-Backbone interact. energy: -0.443 local terms energy: -378.760007 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -60.415 tors. eta vs tors. theta energy: -116.410 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1384.002683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.002683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.002683 (E_RNA) where: Base-Base interactions energy: -833.006 where: short stacking energy: -359.885 Base-Backbone interact. energy: -1.134 local terms energy: -369.862797 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -77.047 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -114.400 Dist. restrs. and SS energy: -180.000 (S_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: 350 Temperature: 1.000000 Total energy: -1342.387205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.387205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.387205 (E_RNA) where: Base-Base interactions energy: -798.416 where: short stacking energy: -350.066 Base-Backbone interact. energy: -0.968 local terms energy: -363.003339 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -78.804 flat angles P-C4'-P energy: -54.261 tors. eta vs tors. theta energy: -109.634 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1321.414312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.414312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.414312 (E_RNA) where: Base-Base interactions energy: -796.979 where: short stacking energy: -330.276 Base-Backbone interact. energy: -1.362 local terms energy: -343.074056 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -77.336 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -92.221 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1073.650663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.650663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.250663 (E_RNA) where: Base-Base interactions energy: -588.575 where: short stacking energy: -267.322 Base-Backbone interact. energy: -0.763 local terms energy: -307.912930 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1160.262046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.262046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.662046 (E_RNA) where: Base-Base interactions energy: -654.384 where: short stacking energy: -283.706 Base-Backbone interact. energy: -0.369 local terms energy: -330.909306 where: bonds (distance) C4'-P energy: -64.054 bonds (distance) P-C4' energy: -72.591 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -81.605 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1024.640040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.640040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.440040 (E_RNA) where: Base-Base interactions energy: -584.518 where: short stacking energy: -253.336 Base-Backbone interact. energy: 2.235 local terms energy: -264.157084 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1034.029917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.029917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.429917 (E_RNA) where: Base-Base interactions energy: -573.042 where: short stacking energy: -241.066 Base-Backbone interact. energy: 1.180 local terms energy: -287.567642 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -986.640950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.640950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.240950 (E_RNA) where: Base-Base interactions energy: -547.329 where: short stacking energy: -232.633 Base-Backbone interact. energy: -0.338 local terms energy: -262.574056 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -58.117 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -799.762383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.762383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.362383 (E_RNA) where: Base-Base interactions energy: -451.365 where: short stacking energy: -196.613 Base-Backbone interact. energy: -0.485 local terms energy: -225.512004 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1436.084219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.084219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.884219 (E_RNA) where: Base-Base interactions energy: -865.032 where: short stacking energy: -385.530 Base-Backbone interact. energy: -0.188 local terms energy: -392.664776 where: bonds (distance) C4'-P energy: -71.877 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -125.318 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1392.707733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.707733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.707733 (E_RNA) where: Base-Base interactions energy: -849.753 where: short stacking energy: -372.189 Base-Backbone interact. energy: -0.175 local terms energy: -362.780305 where: bonds (distance) C4'-P energy: -69.014 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -111.247 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1323.572185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.572185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.972185 (E_RNA) where: Base-Base interactions energy: -803.288 where: short stacking energy: -333.187 Base-Backbone interact. energy: -1.206 local terms energy: -344.478387 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -69.378 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -109.179 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1326.616985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.616985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.416985 (E_RNA) where: Base-Base interactions energy: -796.075 where: short stacking energy: -330.675 Base-Backbone interact. energy: -0.170 local terms energy: -352.172390 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -74.910 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -109.580 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1094.538101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.538101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.538101 (E_RNA) where: Base-Base interactions energy: -604.395 where: short stacking energy: -262.315 Base-Backbone interact. energy: -0.314 local terms energy: -309.829306 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -56.408 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1171.769771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.769771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.769771 (E_RNA) where: Base-Base interactions energy: -686.920 where: short stacking energy: -313.847 Base-Backbone interact. energy: -0.736 local terms energy: -304.113828 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -87.437 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1019.381672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.381672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.981672 (E_RNA) where: Base-Base interactions energy: -557.026 where: short stacking energy: -242.696 Base-Backbone interact. energy: 0.876 local terms energy: -286.831502 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1020.265529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.265529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.065529 (E_RNA) where: Base-Base interactions energy: -541.488 where: short stacking energy: -241.312 Base-Backbone interact. energy: -0.219 local terms energy: -300.359022 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -67.310 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -998.895018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.895018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.295018 (E_RNA) where: Base-Base interactions energy: -547.974 where: short stacking energy: -243.447 Base-Backbone interact. energy: -0.230 local terms energy: -276.091490 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -808.074707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.074707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.274707 (E_RNA) where: Base-Base interactions energy: -456.305 where: short stacking energy: -200.846 Base-Backbone interact. energy: -0.492 local terms energy: -232.478494 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: -118.800 (S_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: -1439.464588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.464588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.264588 (E_RNA) where: Base-Base interactions energy: -863.465 where: short stacking energy: -376.394 Base-Backbone interact. energy: -0.364 local terms energy: -397.435045 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -80.246 flat angles P-C4'-P energy: -63.470 tors. eta vs tors. theta energy: -122.974 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1399.266472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.266472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.266472 (E_RNA) where: Base-Base interactions energy: -839.145 where: short stacking energy: -376.161 Base-Backbone interact. energy: -0.127 local terms energy: -379.995073 where: bonds (distance) C4'-P energy: -68.570 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -84.247 flat angles P-C4'-P energy: -57.450 tors. eta vs tors. theta energy: -109.136 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1349.914568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.914568 (E_RNA) where: Base-Base interactions energy: -803.189 where: short stacking energy: -333.945 Base-Backbone interact. energy: 0.039 local terms energy: -366.764341 where: bonds (distance) C4'-P energy: -65.881 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -58.683 tors. eta vs tors. theta energy: -105.634 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1288.107512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.107512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.107512 (E_RNA) where: Base-Base interactions energy: -762.178 where: short stacking energy: -341.505 Base-Backbone interact. energy: -0.339 local terms energy: -345.590008 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -66.892 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -109.498 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1169.621687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.621687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.421687 (E_RNA) where: Base-Base interactions energy: -677.296 where: short stacking energy: -290.135 Base-Backbone interact. energy: -0.432 local terms energy: -313.693501 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -79.861 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1064.485845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.485845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.085845 (E_RNA) where: Base-Base interactions energy: -596.401 where: short stacking energy: -258.143 Base-Backbone interact. energy: -0.704 local terms energy: -290.980511 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1021.927199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.927199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.527199 (E_RNA) where: Base-Base interactions energy: -565.355 where: short stacking energy: -243.970 Base-Backbone interact. energy: -3.642 local terms energy: -276.530085 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -985.934449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.934449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.534449 (E_RNA) where: Base-Base interactions energy: -534.959 where: short stacking energy: -225.619 Base-Backbone interact. energy: -0.607 local terms energy: -273.967681 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1011.496542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.496542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.296542 (E_RNA) where: Base-Base interactions energy: -547.082 where: short stacking energy: -249.061 Base-Backbone interact. energy: 2.055 local terms energy: -288.270253 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -790.753402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.753402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.553402 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -189.466 Base-Backbone interact. energy: -0.904 local terms energy: -231.991713 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -61.664 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1432.301545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.301545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.101545 (E_RNA) where: Base-Base interactions energy: -865.885 where: short stacking energy: -385.156 Base-Backbone interact. energy: -0.854 local terms energy: -387.363354 where: bonds (distance) C4'-P energy: -73.385 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -75.215 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -121.191 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1398.720508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.720508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.520508 (E_RNA) where: Base-Base interactions energy: -854.936 where: short stacking energy: -390.421 Base-Backbone interact. energy: -0.428 local terms energy: -365.156111 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -120.552 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1334.058167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.058167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.858167 (E_RNA) where: Base-Base interactions energy: -801.968 where: short stacking energy: -343.512 Base-Backbone interact. energy: -0.475 local terms energy: -353.415672 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -74.862 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1297.598688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.598688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.398688 (E_RNA) where: Base-Base interactions energy: -768.591 where: short stacking energy: -330.434 Base-Backbone interact. energy: -0.202 local terms energy: -350.605243 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -60.909 tors. eta vs tors. theta energy: -104.589 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1166.720321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.720321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.320321 (E_RNA) where: Base-Base interactions energy: -666.784 where: short stacking energy: -288.258 Base-Backbone interact. energy: -1.209 local terms energy: -322.327068 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -88.669 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1074.433892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.433892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.033892 (E_RNA) where: Base-Base interactions energy: -621.933 where: short stacking energy: -259.380 Base-Backbone interact. energy: -0.491 local terms energy: -275.609745 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: -176.400 (S_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: 353 Temperature: 1.200000 Total energy: -1041.751755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.751755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.951755 (E_RNA) where: Base-Base interactions energy: -579.232 where: short stacking energy: -263.722 Base-Backbone interact. energy: 0.352 local terms energy: -290.071637 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -62.284 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1010.764594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.764594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.164594 (E_RNA) where: Base-Base interactions energy: -560.324 where: short stacking energy: -232.115 Base-Backbone interact. energy: -1.744 local terms energy: -274.096487 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -991.238055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.238055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.838055 (E_RNA) where: Base-Base interactions energy: -548.568 where: short stacking energy: -235.930 Base-Backbone interact. energy: 1.450 local terms energy: -267.720343 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -778.910020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.910020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.110020 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -176.655 Base-Backbone interact. energy: -2.456 local terms energy: -221.693399 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: -118.800 (S_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: 354 Temperature: 0.900000 Total energy: -1443.351061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.351061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.351061 (E_RNA) where: Base-Base interactions energy: -878.651 where: short stacking energy: -373.720 Base-Backbone interact. energy: -0.370 local terms energy: -384.329628 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -122.318 Dist. restrs. and SS energy: -180.000 (S_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: 354 Temperature: 0.950000 Total energy: -1403.985095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.985095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.985095 (E_RNA) where: Base-Base interactions energy: -835.694 where: short stacking energy: -361.051 Base-Backbone interact. energy: -0.357 local terms energy: -387.933955 where: bonds (distance) C4'-P energy: -65.484 bonds (distance) P-C4' energy: -78.848 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -53.293 tors. eta vs tors. theta energy: -113.101 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1325.044155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.044155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.844155 (E_RNA) where: Base-Base interactions energy: -795.999 where: short stacking energy: -337.641 Base-Backbone interact. energy: 1.563 local terms energy: -352.408154 where: bonds (distance) C4'-P energy: -64.548 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -55.562 tors. eta vs tors. theta energy: -97.357 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1300.738360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.738360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.338360 (E_RNA) where: Base-Base interactions energy: -776.162 where: short stacking energy: -335.536 Base-Backbone interact. energy: -0.473 local terms energy: -347.702710 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -102.610 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1131.980039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.980039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.780039 (E_RNA) where: Base-Base interactions energy: -643.580 where: short stacking energy: -277.823 Base-Backbone interact. energy: 0.618 local terms energy: -310.818231 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1095.910569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.910569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.710569 (E_RNA) where: Base-Base interactions energy: -617.735 where: short stacking energy: -257.877 Base-Backbone interact. energy: -0.123 local terms energy: -299.853324 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1066.351020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.351020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.151020 (E_RNA) where: Base-Base interactions energy: -600.189 where: short stacking energy: -275.608 Base-Backbone interact. energy: -1.391 local terms energy: -286.571300 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1003.047835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.047835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.647835 (E_RNA) where: Base-Base interactions energy: -566.905 where: short stacking energy: -242.531 Base-Backbone interact. energy: -0.742 local terms energy: -259.000687 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -982.794298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.794298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.194298 (E_RNA) where: Base-Base interactions energy: -539.854 where: short stacking energy: -227.104 Base-Backbone interact. energy: 0.241 local terms energy: -268.581638 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -786.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.987783 (E_RNA) where: Base-Base interactions energy: -455.549 where: short stacking energy: -195.791 Base-Backbone interact. energy: -1.263 local terms energy: -209.176163 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: -120.600 (S_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: 355 Temperature: 0.900000 Total energy: -1435.143148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.143148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.143148 (E_RNA) where: Base-Base interactions energy: -871.309 where: short stacking energy: -379.719 Base-Backbone interact. energy: -1.050 local terms energy: -382.784710 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -119.939 Dist. restrs. and SS energy: -180.000 (S_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: 355 Temperature: 0.950000 Total energy: -1394.731725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.731725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.731725 (E_RNA) where: Base-Base interactions energy: -846.250 where: short stacking energy: -366.116 Base-Backbone interact. energy: -0.864 local terms energy: -367.617940 where: bonds (distance) C4'-P energy: -64.354 bonds (distance) P-C4' energy: -71.763 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -109.867 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1331.611305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.611305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.611305 (E_RNA) where: Base-Base interactions energy: -797.131 where: short stacking energy: -344.801 Base-Backbone interact. energy: -0.209 local terms energy: -354.271698 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -66.220 flat angles C4'-P-C4' energy: -76.627 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -102.755 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1305.256863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.256863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.856863 (E_RNA) where: Base-Base interactions energy: -790.443 where: short stacking energy: -329.367 Base-Backbone interact. energy: -0.283 local terms energy: -338.131002 where: bonds (distance) C4'-P energy: -69.479 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -97.903 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1134.582330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.582330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.382330 (E_RNA) where: Base-Base interactions energy: -645.665 where: short stacking energy: -292.946 Base-Backbone interact. energy: -0.589 local terms energy: -310.127546 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -84.631 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1099.424216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.424216 (E_RNA) where: Base-Base interactions energy: -629.322 where: short stacking energy: -277.033 Base-Backbone interact. energy: -0.494 local terms energy: -289.608022 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: -180.000 (S_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: 355 Temperature: 1.200000 Total energy: -1051.214012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.214012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.814012 (E_RNA) where: Base-Base interactions energy: -587.724 where: short stacking energy: -260.165 Base-Backbone interact. energy: -1.618 local terms energy: -285.471618 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1005.377117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.377117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.777117 (E_RNA) where: Base-Base interactions energy: -553.077 where: short stacking energy: -230.778 Base-Backbone interact. energy: -2.988 local terms energy: -274.712955 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -982.433516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.433516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.433516 (E_RNA) where: Base-Base interactions energy: -529.585 where: short stacking energy: -215.087 Base-Backbone interact. energy: -0.719 local terms energy: -272.129029 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -817.077829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.077829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.677829 (E_RNA) where: Base-Base interactions energy: -454.886 where: short stacking energy: -192.882 Base-Backbone interact. energy: -0.060 local terms energy: -239.731825 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1446.536188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.536188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.136188 (E_RNA) where: Base-Base interactions energy: -864.724 where: short stacking energy: -372.632 Base-Backbone interact. energy: -0.292 local terms energy: -405.120055 where: bonds (distance) C4'-P energy: -67.760 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -86.312 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -124.774 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1412.926994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.926994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.926994 (E_RNA) where: Base-Base interactions energy: -853.469 where: short stacking energy: -360.580 Base-Backbone interact. energy: -0.733 local terms energy: -378.724768 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -72.725 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -114.480 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1348.010905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.010905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.810905 (E_RNA) where: Base-Base interactions energy: -802.617 where: short stacking energy: -350.727 Base-Backbone interact. energy: 0.418 local terms energy: -367.612066 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -79.943 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -113.909 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1321.184895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.184895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.784895 (E_RNA) where: Base-Base interactions energy: -790.592 where: short stacking energy: -339.562 Base-Backbone interact. energy: -0.663 local terms energy: -353.529952 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -73.649 flat angles P-C4'-P energy: -61.940 tors. eta vs tors. theta energy: -99.040 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1161.349660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.349660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.149660 (E_RNA) where: Base-Base interactions energy: -667.901 where: short stacking energy: -291.516 Base-Backbone interact. energy: -0.782 local terms energy: -314.466834 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -46.385 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1104.219294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.219294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.619294 (E_RNA) where: Base-Base interactions energy: -639.753 where: short stacking energy: -261.730 Base-Backbone interact. energy: -1.424 local terms energy: -288.442058 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1029.210202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.210202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.410202 (E_RNA) where: Base-Base interactions energy: -559.807 where: short stacking energy: -231.924 Base-Backbone interact. energy: -0.742 local terms energy: -295.860542 where: bonds (distance) C4'-P energy: -68.975 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1015.949483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.949483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.749483 (E_RNA) where: Base-Base interactions energy: -563.120 where: short stacking energy: -232.371 Base-Backbone interact. energy: 0.046 local terms energy: -274.675301 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -788.533626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.533626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.733626 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.915 local terms energy: -232.507491 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -966.303507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.303507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.503507 (E_RNA) where: Base-Base interactions energy: -531.493 where: short stacking energy: -234.562 Base-Backbone interact. energy: -1.373 local terms energy: -260.637705 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1443.701554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.701554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.501554 (E_RNA) where: Base-Base interactions energy: -889.928 where: short stacking energy: -382.929 Base-Backbone interact. energy: -1.328 local terms energy: -374.245792 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -53.164 tors. eta vs tors. theta energy: -123.278 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1396.333442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.333442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.733442 (E_RNA) where: Base-Base interactions energy: -858.943 where: short stacking energy: -377.184 Base-Backbone interact. energy: -0.473 local terms energy: -362.318199 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -113.904 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1361.639066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.639066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.039066 (E_RNA) where: Base-Base interactions energy: -818.579 where: short stacking energy: -357.780 Base-Backbone interact. energy: -0.807 local terms energy: -367.652544 where: bonds (distance) C4'-P energy: -64.876 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -72.669 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -113.464 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1289.922154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.922154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.722154 (E_RNA) where: Base-Base interactions energy: -772.950 where: short stacking energy: -313.774 Base-Backbone interact. energy: -0.857 local terms energy: -337.915609 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -94.640 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1162.135533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.135533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.535533 (E_RNA) where: Base-Base interactions energy: -674.616 where: short stacking energy: -303.978 Base-Backbone interact. energy: -0.323 local terms energy: -312.597208 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -84.896 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1111.236039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.236039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.036039 (E_RNA) where: Base-Base interactions energy: -626.284 where: short stacking energy: -275.968 Base-Backbone interact. energy: 3.714 local terms energy: -310.466257 where: bonds (distance) C4'-P energy: -62.481 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1059.678915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.678915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.078915 (E_RNA) where: Base-Base interactions energy: -594.411 where: short stacking energy: -253.301 Base-Backbone interact. energy: -0.585 local terms energy: -290.082861 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1020.789174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.789174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.789174 (E_RNA) where: Base-Base interactions energy: -567.333 where: short stacking energy: -252.406 Base-Backbone interact. energy: 1.734 local terms energy: -275.190472 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -826.347699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.347699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.547699 (E_RNA) where: Base-Base interactions energy: -452.320 where: short stacking energy: -205.016 Base-Backbone interact. energy: -1.032 local terms energy: -254.196129 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -960.000108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.000108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.600108 (E_RNA) where: Base-Base interactions energy: -510.498 where: short stacking energy: -219.086 Base-Backbone interact. energy: 3.139 local terms energy: -276.240551 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: -176.400 (S_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: 358 Temperature: 0.900000 Total energy: -1443.188280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.188280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.988280 (E_RNA) where: Base-Base interactions energy: -870.915 where: short stacking energy: -383.736 Base-Backbone interact. energy: -0.183 local terms energy: -393.890009 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -77.429 flat angles P-C4'-P energy: -57.428 tors. eta vs tors. theta energy: -122.048 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1397.441480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.441480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.441480 (E_RNA) where: Base-Base interactions energy: -840.903 where: short stacking energy: -361.265 Base-Backbone interact. energy: -0.903 local terms energy: -375.635561 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -112.019 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1366.322366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.322366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.922366 (E_RNA) where: Base-Base interactions energy: -803.311 where: short stacking energy: -354.015 Base-Backbone interact. energy: -1.486 local terms energy: -385.125680 where: bonds (distance) C4'-P energy: -70.973 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -79.499 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -113.150 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1304.226670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.226670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.226670 (E_RNA) where: Base-Base interactions energy: -782.740 where: short stacking energy: -332.788 Base-Backbone interact. energy: -0.991 local terms energy: -340.496174 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -49.029 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1158.600757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.600757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.400757 (E_RNA) where: Base-Base interactions energy: -660.905 where: short stacking energy: -300.901 Base-Backbone interact. energy: -0.432 local terms energy: -319.063677 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -47.062 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1104.798263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.798263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.598263 (E_RNA) where: Base-Base interactions energy: -637.157 where: short stacking energy: -269.352 Base-Backbone interact. energy: 0.906 local terms energy: -290.346983 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1025.465791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.465791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.465791 (E_RNA) where: Base-Base interactions energy: -555.320 where: short stacking energy: -243.317 Base-Backbone interact. energy: 0.785 local terms energy: -290.930911 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -69.429 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1018.361149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.361149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.161149 (E_RNA) where: Base-Base interactions energy: -574.307 where: short stacking energy: -244.588 Base-Backbone interact. energy: 4.142 local terms energy: -269.997058 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1011.165797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.165797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.165797 (E_RNA) where: Base-Base interactions energy: -585.401 where: short stacking energy: -261.484 Base-Backbone interact. energy: -1.020 local terms energy: -253.744580 where: bonds (distance) C4'-P energy: -66.608 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -760.458727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.458727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.058727 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -181.828 Base-Backbone interact. energy: 1.117 local terms energy: -212.295006 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: -122.400 (S_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: 359 Temperature: 0.900000 Total energy: -1451.685198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.685198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.485198 (E_RNA) where: Base-Base interactions energy: -872.380 where: short stacking energy: -398.047 Base-Backbone interact. energy: -0.115 local terms energy: -400.989952 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -129.981 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1373.852495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.852495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.852495 (E_RNA) where: Base-Base interactions energy: -821.631 where: short stacking energy: -352.889 Base-Backbone interact. energy: -1.040 local terms energy: -371.180779 where: bonds (distance) C4'-P energy: -72.046 bonds (distance) P-C4' energy: -65.997 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -106.367 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1344.289575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.289575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.889575 (E_RNA) where: Base-Base interactions energy: -799.947 where: short stacking energy: -352.848 Base-Backbone interact. energy: -0.305 local terms energy: -367.638267 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -72.137 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -116.463 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1338.442653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.442653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.242653 (E_RNA) where: Base-Base interactions energy: -798.048 where: short stacking energy: -333.492 Base-Backbone interact. energy: 0.300 local terms energy: -362.494265 where: bonds (distance) C4'-P energy: -70.289 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -101.086 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1151.922742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.922742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.522742 (E_RNA) where: Base-Base interactions energy: -677.018 where: short stacking energy: -308.234 Base-Backbone interact. energy: -2.051 local terms energy: -296.453486 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -89.697 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1113.069636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.069636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.069636 (E_RNA) where: Base-Base interactions energy: -650.927 where: short stacking energy: -284.669 Base-Backbone interact. energy: 0.201 local terms energy: -282.343677 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1013.569708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.569708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.969708 (E_RNA) where: Base-Base interactions energy: -567.238 where: short stacking energy: -251.858 Base-Backbone interact. energy: -1.466 local terms energy: -270.266354 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1026.071641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.071641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.671641 (E_RNA) where: Base-Base interactions energy: -548.184 where: short stacking energy: -239.629 Base-Backbone interact. energy: -0.393 local terms energy: -301.094350 where: bonds (distance) C4'-P energy: -66.388 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -988.109372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.109372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.709372 (E_RNA) where: Base-Base interactions energy: -527.310 where: short stacking energy: -231.265 Base-Backbone interact. energy: 1.541 local terms energy: -285.941168 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -779.846793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.846793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.846793 (E_RNA) where: Base-Base interactions energy: -441.372 where: short stacking energy: -186.905 Base-Backbone interact. energy: -1.426 local terms energy: -220.048677 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: -117.000 (S_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: -1434.772647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.772647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.572647 (E_RNA) where: Base-Base interactions energy: -873.363 where: short stacking energy: -378.677 Base-Backbone interact. energy: -1.364 local terms energy: -381.844949 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -55.342 tors. eta vs tors. theta energy: -120.158 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1386.802159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.802159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.802159 (E_RNA) where: Base-Base interactions energy: -836.633 where: short stacking energy: -368.499 Base-Backbone interact. energy: -0.892 local terms energy: -369.277236 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -60.747 tors. eta vs tors. theta energy: -111.691 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1365.404551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.404551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.604551 (E_RNA) where: Base-Base interactions energy: -818.162 where: short stacking energy: -370.404 Base-Backbone interact. energy: -1.160 local terms energy: -373.283283 where: bonds (distance) C4'-P energy: -68.980 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -113.867 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1323.747024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.747024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.347024 (E_RNA) where: Base-Base interactions energy: -802.488 where: short stacking energy: -336.744 Base-Backbone interact. energy: -0.552 local terms energy: -344.306699 where: bonds (distance) C4'-P energy: -65.186 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -95.685 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1131.928039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.928039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.528039 (E_RNA) where: Base-Base interactions energy: -646.079 where: short stacking energy: -281.477 Base-Backbone interact. energy: 1.485 local terms energy: -310.933728 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -77.403 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1106.170921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.170921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.970921 (E_RNA) where: Base-Base interactions energy: -618.889 where: short stacking energy: -256.763 Base-Backbone interact. energy: -1.015 local terms energy: -308.067726 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -73.267 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1031.794778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.794778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.994778 (E_RNA) where: Base-Base interactions energy: -568.332 where: short stacking energy: -245.753 Base-Backbone interact. energy: -0.600 local terms energy: -290.062465 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1010.797228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.797228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.397228 (E_RNA) where: Base-Base interactions energy: -549.428 where: short stacking energy: -229.172 Base-Backbone interact. energy: -0.499 local terms energy: -284.470184 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -67.478 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -992.011308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.011308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.611308 (E_RNA) where: Base-Base interactions energy: -543.315 where: short stacking energy: -244.586 Base-Backbone interact. energy: 0.409 local terms energy: -272.704917 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -70.690 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -783.335412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.335412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.735412 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -188.157 Base-Backbone interact. energy: -1.339 local terms energy: -213.992779 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: -120.600 (S_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: -1448.822788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.822788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.422788 (E_RNA) where: Base-Base interactions energy: -876.275 where: short stacking energy: -394.359 Base-Backbone interact. energy: -0.036 local terms energy: -396.111899 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -79.979 flat angles P-C4'-P energy: -61.707 tors. eta vs tors. theta energy: -125.636 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1399.113355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.113355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.113355 (E_RNA) where: Base-Base interactions energy: -850.456 where: short stacking energy: -381.232 Base-Backbone interact. energy: -0.018 local terms energy: -368.639361 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -80.010 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -116.736 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1341.474540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.474540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.474540 (E_RNA) where: Base-Base interactions energy: -805.189 where: short stacking energy: -350.794 Base-Backbone interact. energy: -0.876 local terms energy: -355.409088 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -57.819 tors. eta vs tors. theta energy: -108.492 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1318.926992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.926992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.126992 (E_RNA) where: Base-Base interactions energy: -798.708 where: short stacking energy: -348.369 Base-Backbone interact. energy: -0.457 local terms energy: -346.962303 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -78.458 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -100.477 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1158.843413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.843413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.243413 (E_RNA) where: Base-Base interactions energy: -653.061 where: short stacking energy: -274.197 Base-Backbone interact. energy: 1.604 local terms energy: -332.786386 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -68.607 flat angles C4'-P-C4' energy: -75.634 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -84.195 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1118.453899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.453899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.053899 (E_RNA) where: Base-Base interactions energy: -647.499 where: short stacking energy: -282.278 Base-Backbone interact. energy: -0.368 local terms energy: -294.187306 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -68.142 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: -176.400 (S_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: 361 Temperature: 1.200000 Total energy: -1047.544445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.944445 (E_RNA) where: Base-Base interactions energy: -593.085 where: short stacking energy: -256.258 Base-Backbone interact. energy: -0.712 local terms energy: -279.146926 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -67.941 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1002.085929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.085929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.485929 (E_RNA) where: Base-Base interactions energy: -543.949 where: short stacking energy: -224.078 Base-Backbone interact. energy: -0.416 local terms energy: -283.120919 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -52.389 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -997.966203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.966203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.766203 (E_RNA) where: Base-Base interactions energy: -570.353 where: short stacking energy: -237.109 Base-Backbone interact. energy: -0.788 local terms energy: -248.625071 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -795.699880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.699880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.299880 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -189.653 Base-Backbone interact. energy: -1.586 local terms energy: -246.166726 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: -122.400 (S_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: 362 Temperature: 0.900000 Total energy: -1445.621765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.621765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.621765 (E_RNA) where: Base-Base interactions energy: -876.733 where: short stacking energy: -390.968 Base-Backbone interact. energy: 2.399 local terms energy: -391.287642 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -81.674 flat angles P-C4'-P energy: -63.969 tors. eta vs tors. theta energy: -121.736 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1395.658870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.658870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.458870 (E_RNA) where: Base-Base interactions energy: -865.462 where: short stacking energy: -377.250 Base-Backbone interact. energy: -0.100 local terms energy: -351.896347 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -110.421 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1314.376244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.376244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.976244 (E_RNA) where: Base-Base interactions energy: -780.965 where: short stacking energy: -335.156 Base-Backbone interact. energy: -0.386 local terms energy: -356.624901 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -71.347 flat angles P-C4'-P energy: -51.915 tors. eta vs tors. theta energy: -100.318 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1302.212108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.212108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.012108 (E_RNA) where: Base-Base interactions energy: -786.592 where: short stacking energy: -337.747 Base-Backbone interact. energy: -0.556 local terms energy: -336.864193 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -103.770 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1190.210061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.210061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.210061 (E_RNA) where: Base-Base interactions energy: -669.493 where: short stacking energy: -287.668 Base-Backbone interact. energy: -0.837 local terms energy: -339.880416 where: bonds (distance) C4'-P energy: -72.005 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1100.060479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.060479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.860479 (E_RNA) where: Base-Base interactions energy: -644.722 where: short stacking energy: -266.763 Base-Backbone interact. energy: -2.671 local terms energy: -274.467864 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -66.266 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -76.232 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1067.689444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.689444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.489444 (E_RNA) where: Base-Base interactions energy: -602.727 where: short stacking energy: -246.460 Base-Backbone interact. energy: -1.022 local terms energy: -285.740136 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -49.442 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -995.632174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.632174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.432174 (E_RNA) where: Base-Base interactions energy: -562.613 where: short stacking energy: -232.027 Base-Backbone interact. energy: -0.670 local terms energy: -254.148533 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -56.149 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -978.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.711845 (E_RNA) where: Base-Base interactions energy: -542.835 where: short stacking energy: -227.688 Base-Backbone interact. energy: 0.665 local terms energy: -258.541966 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -779.291566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.291566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.691566 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -185.852 Base-Backbone interact. energy: -1.430 local terms energy: -221.779528 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: -120.600 (S_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: 363 Temperature: 0.900000 Total energy: -1443.237889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.237889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.237889 (E_RNA) where: Base-Base interactions energy: -864.514 where: short stacking energy: -381.051 Base-Backbone interact. energy: 0.081 local terms energy: -398.804867 where: bonds (distance) C4'-P energy: -65.375 bonds (distance) P-C4' energy: -74.525 flat angles C4'-P-C4' energy: -77.445 flat angles P-C4'-P energy: -55.627 tors. eta vs tors. theta energy: -125.834 Dist. restrs. and SS energy: -180.000 (S_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: 363 Temperature: 0.950000 Total energy: -1389.271283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.271283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.071283 (E_RNA) where: Base-Base interactions energy: -846.550 where: short stacking energy: -355.688 Base-Backbone interact. energy: -0.171 local terms energy: -364.350316 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -74.116 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -111.314 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1320.434215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.434215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.234215 (E_RNA) where: Base-Base interactions energy: -785.260 where: short stacking energy: -341.107 Base-Backbone interact. energy: -0.954 local terms energy: -356.020112 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -100.528 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1320.833706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.833706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.833706 (E_RNA) where: Base-Base interactions energy: -787.503 where: short stacking energy: -349.102 Base-Backbone interact. energy: -0.138 local terms energy: -353.192757 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -69.034 flat angles C4'-P-C4' energy: -77.703 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -107.014 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1145.227625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.227625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.027625 (E_RNA) where: Base-Base interactions energy: -659.617 where: short stacking energy: -306.731 Base-Backbone interact. energy: -0.265 local terms energy: -307.145729 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1095.867933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.867933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.667933 (E_RNA) where: Base-Base interactions energy: -620.110 where: short stacking energy: -257.101 Base-Backbone interact. energy: 2.758 local terms energy: -300.315825 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1095.745373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.745373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.745373 (E_RNA) where: Base-Base interactions energy: -616.052 where: short stacking energy: -273.209 Base-Backbone interact. energy: -1.469 local terms energy: -298.224247 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -73.024 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1000.496383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.496383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.096383 (E_RNA) where: Base-Base interactions energy: -547.238 where: short stacking energy: -232.321 Base-Backbone interact. energy: 1.496 local terms energy: -278.354081 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -980.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.478605 (E_RNA) where: Base-Base interactions energy: -539.128 where: short stacking energy: -239.695 Base-Backbone interact. energy: -0.369 local terms energy: -262.980778 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -810.872981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.872981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.472981 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -200.207 Base-Backbone interact. energy: 3.697 local terms energy: -237.698762 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: -122.400 (S_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: 364 Temperature: 0.900000 Total energy: -1448.029357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.029357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.029357 (E_RNA) where: Base-Base interactions energy: -870.932 where: short stacking energy: -382.994 Base-Backbone interact. energy: -0.377 local terms energy: -396.720648 where: bonds (distance) C4'-P energy: -79.076 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -82.317 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -120.576 Dist. restrs. and SS energy: -180.000 (S_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: 364 Temperature: 0.950000 Total energy: -1395.437067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.437067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.437067 (E_RNA) where: Base-Base interactions energy: -844.126 where: short stacking energy: -361.793 Base-Backbone interact. energy: -0.504 local terms energy: -370.807205 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -72.081 flat angles C4'-P-C4' energy: -70.282 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -111.696 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1322.827568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.427568 (E_RNA) where: Base-Base interactions energy: -799.401 where: short stacking energy: -340.868 Base-Backbone interact. energy: -0.510 local terms energy: -346.515753 where: bonds (distance) C4'-P energy: -65.638 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -76.520 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1303.163176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.163176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.163176 (E_RNA) where: Base-Base interactions energy: -766.044 where: short stacking energy: -331.055 Base-Backbone interact. energy: -1.621 local terms energy: -355.498124 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -75.586 flat angles P-C4'-P energy: -53.073 tors. eta vs tors. theta energy: -99.991 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1155.174626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.174626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.774626 (E_RNA) where: Base-Base interactions energy: -671.682 where: short stacking energy: -292.298 Base-Backbone interact. energy: 0.188 local terms energy: -307.280164 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -72.504 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -79.197 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1106.679109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.679109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.279109 (E_RNA) where: Base-Base interactions energy: -640.241 where: short stacking energy: -284.548 Base-Backbone interact. energy: -0.521 local terms energy: -289.517144 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1017.738794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.738794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.338794 (E_RNA) where: Base-Base interactions energy: -547.987 where: short stacking energy: -239.257 Base-Backbone interact. energy: -1.109 local terms energy: -292.243110 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -54.325 Dist. restrs. and SS energy: -176.400 (S_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: 364 Temperature: 1.250000 Total energy: -1019.361565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.361565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.961565 (E_RNA) where: Base-Base interactions energy: -560.129 where: short stacking energy: -242.811 Base-Backbone interact. energy: -0.611 local terms energy: -282.221596 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -996.839465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.839465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.639465 (E_RNA) where: Base-Base interactions energy: -552.184 where: short stacking energy: -249.174 Base-Backbone interact. energy: -1.328 local terms energy: -265.127194 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -61.362 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -62.059 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -783.808216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.808216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.808216 (E_RNA) where: Base-Base interactions energy: -399.203 where: short stacking energy: -171.511 Base-Backbone interact. energy: 0.198 local terms energy: -258.803536 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 0.900000 Total energy: -1430.417254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.417254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.417254 (E_RNA) where: Base-Base interactions energy: -858.626 where: short stacking energy: -368.403 Base-Backbone interact. energy: -0.277 local terms energy: -391.514237 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -70.324 flat angles C4'-P-C4' energy: -79.455 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -115.883 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1400.906504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.906504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.906504 (E_RNA) where: Base-Base interactions energy: -840.814 where: short stacking energy: -380.915 Base-Backbone interact. energy: -0.356 local terms energy: -379.736291 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -78.498 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -121.065 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1340.998865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.998865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.598865 (E_RNA) where: Base-Base interactions energy: -828.805 where: short stacking energy: -350.038 Base-Backbone interact. energy: -0.367 local terms energy: -335.426859 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -71.870 flat angles P-C4'-P energy: -53.626 tors. eta vs tors. theta energy: -97.303 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1295.662222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.662222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.462222 (E_RNA) where: Base-Base interactions energy: -764.302 where: short stacking energy: -339.269 Base-Backbone interact. energy: 2.086 local terms energy: -355.245779 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -68.723 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -110.247 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1194.078640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.078640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.478640 (E_RNA) where: Base-Base interactions energy: -699.585 where: short stacking energy: -293.574 Base-Backbone interact. energy: 1.736 local terms energy: -321.630413 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -82.529 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1121.891037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.891037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.691037 (E_RNA) where: Base-Base interactions energy: -643.299 where: short stacking energy: -280.764 Base-Backbone interact. energy: -1.740 local terms energy: -298.652159 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -80.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1031.731108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.731108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.331108 (E_RNA) where: Base-Base interactions energy: -565.687 where: short stacking energy: -252.738 Base-Backbone interact. energy: 1.010 local terms energy: -290.654167 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -46.095 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1015.342533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.342533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.142533 (E_RNA) where: Base-Base interactions energy: -550.564 where: short stacking energy: -240.162 Base-Backbone interact. energy: 1.634 local terms energy: -288.213181 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1001.925786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.925786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.925786 (E_RNA) where: Base-Base interactions energy: -572.383 where: short stacking energy: -251.260 Base-Backbone interact. energy: -1.237 local terms energy: -257.305696 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -787.037294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.037294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.637294 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -162.421 Base-Backbone interact. energy: -2.501 local terms energy: -226.669783 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1410.885224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.885224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.685224 (E_RNA) where: Base-Base interactions energy: -869.032 where: short stacking energy: -379.166 Base-Backbone interact. energy: -0.784 local terms energy: -362.869105 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -117.062 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1404.745153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.745153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.545153 (E_RNA) where: Base-Base interactions energy: -861.048 where: short stacking energy: -377.781 Base-Backbone interact. energy: -0.231 local terms energy: -365.266496 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -66.959 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -113.573 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1314.670841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.670841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.470841 (E_RNA) where: Base-Base interactions energy: -778.920 where: short stacking energy: -335.555 Base-Backbone interact. energy: -0.378 local terms energy: -357.173113 where: bonds (distance) C4'-P energy: -62.871 bonds (distance) P-C4' energy: -68.567 flat angles C4'-P-C4' energy: -71.614 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -97.739 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1300.502503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.502503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.902503 (E_RNA) where: Base-Base interactions energy: -770.664 where: short stacking energy: -336.234 Base-Backbone interact. energy: -0.628 local terms energy: -354.610722 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -102.603 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1138.084047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.084047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.684047 (E_RNA) where: Base-Base interactions energy: -632.132 where: short stacking energy: -263.022 Base-Backbone interact. energy: 0.035 local terms energy: -329.587062 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -75.231 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -73.428 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1118.826621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.826621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.826621 (E_RNA) where: Base-Base interactions energy: -638.943 where: short stacking energy: -267.126 Base-Backbone interact. energy: -1.500 local terms energy: -298.382778 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -68.764 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -76.003 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1033.508881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.508881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.508881 (E_RNA) where: Base-Base interactions energy: -572.969 where: short stacking energy: -263.531 Base-Backbone interact. energy: -1.742 local terms energy: -278.797906 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1015.067905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.067905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.467905 (E_RNA) where: Base-Base interactions energy: -561.196 where: short stacking energy: -248.416 Base-Backbone interact. energy: -0.554 local terms energy: -278.717772 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: -174.600 (S_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: 366 Temperature: 1.300000 Total energy: -1011.942581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.942581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.742581 (E_RNA) where: Base-Base interactions energy: -561.248 where: short stacking energy: -232.242 Base-Backbone interact. energy: 0.182 local terms energy: -272.676676 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -769.518690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.518690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.118690 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -187.801 Base-Backbone interact. energy: -0.916 local terms energy: -210.102184 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1427.067031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.067031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.067031 (E_RNA) where: Base-Base interactions energy: -872.875 where: short stacking energy: -378.810 Base-Backbone interact. energy: -0.264 local terms energy: -373.927942 where: bonds (distance) C4'-P energy: -67.480 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -57.778 tors. eta vs tors. theta energy: -114.279 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1416.091116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.091116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.691116 (E_RNA) where: Base-Base interactions energy: -855.737 where: short stacking energy: -367.813 Base-Backbone interact. energy: -0.269 local terms energy: -383.685266 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -115.509 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1356.469138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.469138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.269138 (E_RNA) where: Base-Base interactions energy: -816.211 where: short stacking energy: -339.065 Base-Backbone interact. energy: -0.913 local terms energy: -361.145127 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -80.495 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -103.253 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1343.607589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.607589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.607589 (E_RNA) where: Base-Base interactions energy: -816.676 where: short stacking energy: -337.549 Base-Backbone interact. energy: -0.074 local terms energy: -346.857408 where: bonds (distance) C4'-P energy: -59.504 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -68.285 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: -104.389 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1155.505724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.505724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.505724 (E_RNA) where: Base-Base interactions energy: -648.918 where: short stacking energy: -290.761 Base-Backbone interact. energy: 4.206 local terms energy: -330.794185 where: bonds (distance) C4'-P energy: -75.630 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -77.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1122.631178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.631178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.431178 (E_RNA) where: Base-Base interactions energy: -643.288 where: short stacking energy: -274.691 Base-Backbone interact. energy: -1.443 local terms energy: -299.699712 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -49.325 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1051.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.978549 (E_RNA) where: Base-Base interactions energy: -584.691 where: short stacking energy: -259.116 Base-Backbone interact. energy: -1.641 local terms energy: -292.647083 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -67.017 flat angles P-C4'-P energy: -51.335 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: -172.800 (S_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: 367 Temperature: 1.250000 Total energy: -1020.105420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.105420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.105420 (E_RNA) where: Base-Base interactions energy: -545.508 where: short stacking energy: -236.118 Base-Backbone interact. energy: 1.241 local terms energy: -295.838941 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -966.694800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.694800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.494800 (E_RNA) where: Base-Base interactions energy: -528.703 where: short stacking energy: -214.667 Base-Backbone interact. energy: -1.511 local terms energy: -258.280246 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -780.620659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.620659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.020659 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -192.466 Base-Backbone interact. energy: -1.793 local terms energy: -236.388219 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: -111.600 (S_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: 368 Temperature: 0.900000 Total energy: -1433.701751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.701751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.701751 (E_RNA) where: Base-Base interactions energy: -871.261 where: short stacking energy: -376.403 Base-Backbone interact. energy: -0.752 local terms energy: -381.688791 where: bonds (distance) C4'-P energy: -71.603 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -77.493 flat angles P-C4'-P energy: -54.889 tors. eta vs tors. theta energy: -118.381 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1390.711482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.711482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.711482 (E_RNA) where: Base-Base interactions energy: -844.483 where: short stacking energy: -364.895 Base-Backbone interact. energy: -0.144 local terms energy: -366.084313 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -62.271 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -111.525 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1405.263047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.263047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.263047 (E_RNA) where: Base-Base interactions energy: -857.658 where: short stacking energy: -363.752 Base-Backbone interact. energy: 0.165 local terms energy: -367.770184 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -109.159 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1314.889819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.889819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.489819 (E_RNA) where: Base-Base interactions energy: -794.092 where: short stacking energy: -337.514 Base-Backbone interact. energy: 0.494 local terms energy: -344.891807 where: bonds (distance) C4'-P energy: -58.320 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -101.401 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1182.791196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.791196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.191196 (E_RNA) where: Base-Base interactions energy: -686.342 where: short stacking energy: -278.380 Base-Backbone interact. energy: -0.264 local terms energy: -321.585012 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1073.184963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.184963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.984963 (E_RNA) where: Base-Base interactions energy: -606.320 where: short stacking energy: -244.905 Base-Backbone interact. energy: -1.695 local terms energy: -286.970543 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1019.573322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.573322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.373322 (E_RNA) where: Base-Base interactions energy: -563.753 where: short stacking energy: -246.609 Base-Backbone interact. energy: -1.725 local terms energy: -275.895683 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -60.711 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1016.154603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.154603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.754603 (E_RNA) where: Base-Base interactions energy: -549.131 where: short stacking energy: -245.981 Base-Backbone interact. energy: -1.624 local terms energy: -289.000164 where: bonds (distance) C4'-P energy: -62.977 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -991.902769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.902769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.502769 (E_RNA) where: Base-Base interactions energy: -550.221 where: short stacking energy: -227.313 Base-Backbone interact. energy: -2.450 local terms energy: -262.832181 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -789.036967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.036967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.036967 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -190.035 Base-Backbone interact. energy: 1.027 local terms energy: -234.212106 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -117.000 (S_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: 369 Temperature: 0.900000 Total energy: -1439.590739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.590739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.390739 (E_RNA) where: Base-Base interactions energy: -873.414 where: short stacking energy: -387.216 Base-Backbone interact. energy: -0.269 local terms energy: -387.707678 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -71.746 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -55.767 tors. eta vs tors. theta energy: -122.504 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1412.631885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.631885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.631885 (E_RNA) where: Base-Base interactions energy: -853.843 where: short stacking energy: -382.397 Base-Backbone interact. energy: 0.480 local terms energy: -379.269399 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -116.015 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1400.783886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.783886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.783886 (E_RNA) where: Base-Base interactions energy: -837.320 where: short stacking energy: -381.487 Base-Backbone interact. energy: -0.053 local terms energy: -383.410502 where: bonds (distance) C4'-P energy: -63.205 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -75.498 flat angles P-C4'-P energy: -53.893 tors. eta vs tors. theta energy: -118.997 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1334.247785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.247785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.847785 (E_RNA) where: Base-Base interactions energy: -799.332 where: short stacking energy: -343.237 Base-Backbone interact. energy: 0.662 local terms energy: -359.177877 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -72.606 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -102.976 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1210.214956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.214956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.814956 (E_RNA) where: Base-Base interactions energy: -703.413 where: short stacking energy: -307.493 Base-Backbone interact. energy: -1.517 local terms energy: -328.884667 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -68.654 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -91.612 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1087.200292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.200292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.800292 (E_RNA) where: Base-Base interactions energy: -600.174 where: short stacking energy: -266.191 Base-Backbone interact. energy: -1.686 local terms energy: -308.939776 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1073.662623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.662623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.262623 (E_RNA) where: Base-Base interactions energy: -586.893 where: short stacking energy: -268.238 Base-Backbone interact. energy: -3.156 local terms energy: -307.213561 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -81.141 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1011.008290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.008290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.408290 (E_RNA) where: Base-Base interactions energy: -547.508 where: short stacking energy: -232.803 Base-Backbone interact. energy: -0.813 local terms energy: -288.087451 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: -174.600 (S_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: 369 Temperature: 1.300000 Total energy: -970.564046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.564046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.164046 (E_RNA) where: Base-Base interactions energy: -537.688 where: short stacking energy: -232.441 Base-Backbone interact. energy: -1.812 local terms energy: -254.663969 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -778.687221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.687221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.287221 (E_RNA) where: Base-Base interactions energy: -448.507 where: short stacking energy: -189.540 Base-Backbone interact. energy: 1.714 local terms energy: -209.494719 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: -122.400 (S_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: -1440.224013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.224013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.224013 (E_RNA) where: Base-Base interactions energy: -861.020 where: short stacking energy: -384.826 Base-Backbone interact. energy: -0.372 local terms energy: -398.832004 where: bonds (distance) C4'-P energy: -70.561 bonds (distance) P-C4' energy: -66.919 flat angles C4'-P-C4' energy: -76.686 flat angles P-C4'-P energy: -63.103 tors. eta vs tors. theta energy: -121.563 Dist. restrs. and SS energy: -180.000 (S_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: 370 Temperature: 0.950000 Total energy: -1419.719074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.719074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.319074 (E_RNA) where: Base-Base interactions energy: -845.335 where: short stacking energy: -374.322 Base-Backbone interact. energy: -0.431 local terms energy: -397.552144 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -62.689 tors. eta vs tors. theta energy: -121.289 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1375.019187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.019187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.019187 (E_RNA) where: Base-Base interactions energy: -843.593 where: short stacking energy: -367.905 Base-Backbone interact. energy: -0.028 local terms energy: -351.398080 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -79.284 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -112.346 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1308.687460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.687460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.687460 (E_RNA) where: Base-Base interactions energy: -796.853 where: short stacking energy: -324.942 Base-Backbone interact. energy: -0.835 local terms energy: -330.999544 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -74.343 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -96.387 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1215.500628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.500628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.100628 (E_RNA) where: Base-Base interactions energy: -703.420 where: short stacking energy: -295.752 Base-Backbone interact. energy: -0.579 local terms energy: -335.101802 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -76.556 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1097.104933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.104933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.504933 (E_RNA) where: Base-Base interactions energy: -638.876 where: short stacking energy: -276.943 Base-Backbone interact. energy: -1.914 local terms energy: -281.715295 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: -174.600 (S_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: 370 Temperature: 1.200000 Total energy: -1016.902221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.902221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.702221 (E_RNA) where: Base-Base interactions energy: -555.688 where: short stacking energy: -246.620 Base-Backbone interact. energy: -0.319 local terms energy: -282.695507 where: bonds (distance) C4'-P energy: -63.651 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1032.724055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.724055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.524055 (E_RNA) where: Base-Base interactions energy: -574.505 where: short stacking energy: -268.073 Base-Backbone interact. energy: -0.748 local terms energy: -279.271570 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1003.147982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.147982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.547982 (E_RNA) where: Base-Base interactions energy: -562.000 where: short stacking energy: -250.673 Base-Backbone interact. energy: -0.711 local terms energy: -274.837251 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -67.296 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -787.665633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.665633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.665633 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -176.007 Base-Backbone interact. energy: 3.651 local terms energy: -247.921249 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: -117.000 (S_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: -1446.714592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.714592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.514592 (E_RNA) where: Base-Base interactions energy: -878.115 where: short stacking energy: -385.321 Base-Backbone interact. energy: -0.575 local terms energy: -389.824305 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -69.059 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -117.133 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1403.216308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.816308 (E_RNA) where: Base-Base interactions energy: -858.060 where: short stacking energy: -376.767 Base-Backbone interact. energy: -0.463 local terms energy: -368.293114 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -73.946 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -115.986 Dist. restrs. and SS energy: -176.400 (S_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: 371 Temperature: 1.000000 Total energy: -1387.827247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.827247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.427247 (E_RNA) where: Base-Base interactions energy: -831.701 where: short stacking energy: -360.204 Base-Backbone interact. energy: 1.256 local terms energy: -380.982328 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -72.032 flat angles C4'-P-C4' energy: -75.219 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -114.547 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1322.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.618143 (E_RNA) where: Base-Base interactions energy: -797.028 where: short stacking energy: -328.258 Base-Backbone interact. energy: -0.475 local terms energy: -345.115044 where: bonds (distance) C4'-P energy: -67.565 bonds (distance) P-C4' energy: -64.253 flat angles C4'-P-C4' energy: -71.856 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -93.967 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1180.638670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.638670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.638670 (E_RNA) where: Base-Base interactions energy: -680.793 where: short stacking energy: -299.857 Base-Backbone interact. energy: 1.462 local terms energy: -330.308003 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1094.393567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.393567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.993567 (E_RNA) where: Base-Base interactions energy: -639.859 where: short stacking energy: -269.102 Base-Backbone interact. energy: -1.932 local terms energy: -276.202498 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: -176.400 (S_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: 371 Temperature: 1.200000 Total energy: -1009.518763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.518763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.118763 (E_RNA) where: Base-Base interactions energy: -562.500 where: short stacking energy: -239.675 Base-Backbone interact. energy: 1.761 local terms energy: -272.379686 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -67.518 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1021.527891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.527891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.327891 (E_RNA) where: Base-Base interactions energy: -556.261 where: short stacking energy: -245.575 Base-Backbone interact. energy: -0.774 local terms energy: -286.293064 where: bonds (distance) C4'-P energy: -65.791 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -999.146823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.146823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.946823 (E_RNA) where: Base-Base interactions energy: -554.388 where: short stacking energy: -242.337 Base-Backbone interact. energy: 0.266 local terms energy: -266.824993 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -65.706 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -776.458578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.458578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.058578 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -191.813 Base-Backbone interact. energy: -0.826 local terms energy: -230.631540 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: -122.400 (S_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: 372 Temperature: 0.900000 Total energy: -1448.741465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.741465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.341465 (E_RNA) where: Base-Base interactions energy: -871.297 where: short stacking energy: -377.996 Base-Backbone interact. energy: -0.290 local terms energy: -400.755166 where: bonds (distance) C4'-P energy: -72.780 bonds (distance) P-C4' energy: -71.798 flat angles C4'-P-C4' energy: -78.591 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -120.068 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1401.972776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.972776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.972776 (E_RNA) where: Base-Base interactions energy: -850.287 where: short stacking energy: -366.130 Base-Backbone interact. energy: -1.034 local terms energy: -370.651784 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -76.303 flat angles P-C4'-P energy: -53.931 tors. eta vs tors. theta energy: -118.939 Dist. restrs. and SS energy: -180.000 (S_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: 372 Temperature: 1.000000 Total energy: -1366.839171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.839171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.839171 (E_RNA) where: Base-Base interactions energy: -839.066 where: short stacking energy: -346.697 Base-Backbone interact. energy: 1.348 local terms energy: -349.120985 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -110.223 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1303.045706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.045706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.645706 (E_RNA) where: Base-Base interactions energy: -782.287 where: short stacking energy: -329.248 Base-Backbone interact. energy: 0.830 local terms energy: -345.189185 where: bonds (distance) C4'-P energy: -62.495 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -70.947 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -92.505 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1180.559312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.559312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.359312 (E_RNA) where: Base-Base interactions energy: -670.866 where: short stacking energy: -299.321 Base-Backbone interact. energy: -0.485 local terms energy: -331.008742 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -49.839 tors. eta vs tors. theta energy: -86.437 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1067.462898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.462898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.662898 (E_RNA) where: Base-Base interactions energy: -594.428 where: short stacking energy: -254.733 Base-Backbone interact. energy: -3.016 local terms energy: -297.219017 where: bonds (distance) C4'-P energy: -66.733 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -73.783 Dist. restrs. and SS energy: -172.800 (S_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: 372 Temperature: 1.200000 Total energy: -1024.930928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.930928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.330928 (E_RNA) where: Base-Base interactions energy: -568.728 where: short stacking energy: -246.387 Base-Backbone interact. energy: 0.262 local terms energy: -281.865601 where: bonds (distance) C4'-P energy: -60.164 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1012.678376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.678376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.678376 (E_RNA) where: Base-Base interactions energy: -547.974 where: short stacking energy: -229.191 Base-Backbone interact. energy: 0.478 local terms energy: -285.182049 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -987.832208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.832208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.432208 (E_RNA) where: Base-Base interactions energy: -535.082 where: short stacking energy: -227.624 Base-Backbone interact. energy: -0.849 local terms energy: -275.501681 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -69.052 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -784.355476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.355476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.555476 (E_RNA) where: Base-Base interactions energy: -447.035 where: short stacking energy: -197.128 Base-Backbone interact. energy: -0.761 local terms energy: -217.759949 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: -118.800 (S_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: 373 Temperature: 0.900000 Total energy: -1446.847882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.847882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.847882 (E_RNA) where: Base-Base interactions energy: -875.568 where: short stacking energy: -375.663 Base-Backbone interact. energy: -0.832 local terms energy: -390.448263 where: bonds (distance) C4'-P energy: -71.495 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -80.405 flat angles P-C4'-P energy: -52.619 tors. eta vs tors. theta energy: -122.855 Dist. restrs. and SS energy: -180.000 (S_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: 373 Temperature: 0.950000 Total energy: -1422.972504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.972504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.772504 (E_RNA) where: Base-Base interactions energy: -862.302 where: short stacking energy: -375.273 Base-Backbone interact. energy: -0.357 local terms energy: -382.113914 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -69.841 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -117.453 Dist. restrs. and SS energy: -178.200 (S_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: 373 Temperature: 1.000000 Total energy: -1358.812591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.812591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.412591 (E_RNA) where: Base-Base interactions energy: -824.982 where: short stacking energy: -361.334 Base-Backbone interact. energy: -0.300 local terms energy: -357.130431 where: bonds (distance) C4'-P energy: -69.947 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -75.077 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -111.701 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1307.609598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.609598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.409598 (E_RNA) where: Base-Base interactions energy: -783.058 where: short stacking energy: -323.975 Base-Backbone interact. energy: 2.416 local terms energy: -348.768024 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -77.053 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -95.661 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1178.224437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.224437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.024437 (E_RNA) where: Base-Base interactions energy: -663.887 where: short stacking energy: -288.013 Base-Backbone interact. energy: -0.459 local terms energy: -335.678095 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -90.836 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1087.456261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.456261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.256261 (E_RNA) where: Base-Base interactions energy: -606.100 where: short stacking energy: -271.654 Base-Backbone interact. energy: -0.748 local terms energy: -302.408859 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1043.049954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.049954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.049954 (E_RNA) where: Base-Base interactions energy: -576.057 where: short stacking energy: -245.455 Base-Backbone interact. energy: 0.448 local terms energy: -287.440859 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -65.679 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1033.730547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.730547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.730547 (E_RNA) where: Base-Base interactions energy: -573.924 where: short stacking energy: -249.133 Base-Backbone interact. energy: -0.257 local terms energy: -279.549351 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: -180.000 (S_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: 373 Temperature: 1.300000 Total energy: -999.387410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.387410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.387410 (E_RNA) where: Base-Base interactions energy: -550.285 where: short stacking energy: -248.986 Base-Backbone interact. energy: 0.781 local terms energy: -278.883432 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -69.383 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -807.466587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.466587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.866587 (E_RNA) where: Base-Base interactions energy: -451.980 where: short stacking energy: -199.933 Base-Backbone interact. energy: -0.947 local terms energy: -233.939550 where: bonds (distance) C4'-P energy: -61.813 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: -120.600 (S_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: 374 Temperature: 0.900000 Total energy: -1445.399875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.399875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.399875 (E_RNA) where: Base-Base interactions energy: -870.890 where: short stacking energy: -385.278 Base-Backbone interact. energy: -0.066 local terms energy: -394.444508 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -84.660 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -120.509 Dist. restrs. and SS energy: -180.000 (S_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: 374 Temperature: 0.950000 Total energy: -1420.069718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.069718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.669718 (E_RNA) where: Base-Base interactions energy: -859.716 where: short stacking energy: -374.036 Base-Backbone interact. energy: -0.132 local terms energy: -383.821738 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -59.595 tors. eta vs tors. theta energy: -119.091 Dist. restrs. and SS energy: -176.400 (S_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: 374 Temperature: 1.000000 Total energy: -1361.515920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.515920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.515920 (E_RNA) where: Base-Base interactions energy: -821.496 where: short stacking energy: -355.710 Base-Backbone interact. energy: -0.120 local terms energy: -359.899261 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -80.940 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -108.246 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1303.900298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.900298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.500298 (E_RNA) where: Base-Base interactions energy: -785.385 where: short stacking energy: -325.014 Base-Backbone interact. energy: -1.347 local terms energy: -340.768132 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -48.049 tors. eta vs tors. theta energy: -94.398 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1186.150606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.150606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.150606 (E_RNA) where: Base-Base interactions energy: -688.352 where: short stacking energy: -299.130 Base-Backbone interact. energy: -1.060 local terms energy: -316.739261 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -72.175 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -85.761 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1083.875788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.875788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.675788 (E_RNA) where: Base-Base interactions energy: -605.443 where: short stacking energy: -276.022 Base-Backbone interact. energy: -3.232 local terms energy: -297.000844 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1044.515174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.515174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.115174 (E_RNA) where: Base-Base interactions energy: -582.355 where: short stacking energy: -249.184 Base-Backbone interact. energy: 1.696 local terms energy: -287.456003 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1004.168381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.168381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.968381 (E_RNA) where: Base-Base interactions energy: -555.580 where: short stacking energy: -239.801 Base-Backbone interact. energy: -0.379 local terms energy: -270.009087 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1033.225071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.225071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.225071 (E_RNA) where: Base-Base interactions energy: -556.122 where: short stacking energy: -228.436 Base-Backbone interact. energy: -1.522 local terms energy: -295.581252 where: bonds (distance) C4'-P energy: -59.044 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -67.423 flat angles P-C4'-P energy: -48.592 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -787.380234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.380234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.580234 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -188.441 Base-Backbone interact. energy: -0.116 local terms energy: -226.901276 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: -118.800 (S_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: 375 Temperature: 0.900000 Total energy: -1449.807192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.807192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.607192 (E_RNA) where: Base-Base interactions energy: -882.885 where: short stacking energy: -389.148 Base-Backbone interact. energy: -1.417 local terms energy: -387.305679 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -71.368 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -119.113 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1426.308852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.308852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.308852 (E_RNA) where: Base-Base interactions energy: -862.257 where: short stacking energy: -384.751 Base-Backbone interact. energy: -0.422 local terms energy: -383.629505 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -120.691 Dist. restrs. and SS energy: -180.000 (S_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: 375 Temperature: 1.000000 Total energy: -1361.082690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.082690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.682690 (E_RNA) where: Base-Base interactions energy: -821.059 where: short stacking energy: -366.667 Base-Backbone interact. energy: -0.020 local terms energy: -363.602985 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -68.741 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -115.473 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1330.326012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.326012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.126012 (E_RNA) where: Base-Base interactions energy: -805.144 where: short stacking energy: -339.620 Base-Backbone interact. energy: -2.063 local terms energy: -344.918906 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -65.975 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -97.413 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1151.845956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.845956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.645956 (E_RNA) where: Base-Base interactions energy: -672.709 where: short stacking energy: -301.351 Base-Backbone interact. energy: -0.720 local terms energy: -300.216859 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -74.527 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -77.061 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1071.361313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.361313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.161313 (E_RNA) where: Base-Base interactions energy: -596.674 where: short stacking energy: -261.341 Base-Backbone interact. energy: -1.110 local terms energy: -295.378037 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1049.515838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.515838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.515838 (E_RNA) where: Base-Base interactions energy: -589.960 where: short stacking energy: -254.428 Base-Backbone interact. energy: 2.448 local terms energy: -282.003353 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -994.482995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.482995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.882995 (E_RNA) where: Base-Base interactions energy: -546.628 where: short stacking energy: -230.470 Base-Backbone interact. energy: 1.172 local terms energy: -274.427619 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -994.092596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.092596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.892596 (E_RNA) where: Base-Base interactions energy: -545.820 where: short stacking energy: -240.061 Base-Backbone interact. energy: -0.652 local terms energy: -269.420497 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -64.360 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -806.598702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.598702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.598702 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -187.362 Base-Backbone interact. energy: -1.840 local terms energy: -246.992445 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: -117.000 (S_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: 376 Temperature: 0.900000 Total energy: -1450.242360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.242360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.042360 (E_RNA) where: Base-Base interactions energy: -884.823 where: short stacking energy: -386.002 Base-Backbone interact. energy: 0.096 local terms energy: -387.315019 where: bonds (distance) C4'-P energy: -64.537 bonds (distance) P-C4' energy: -72.490 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -56.652 tors. eta vs tors. theta energy: -118.625 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1422.005934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.005934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.005934 (E_RNA) where: Base-Base interactions energy: -860.770 where: short stacking energy: -374.111 Base-Backbone interact. energy: -0.193 local terms energy: -381.042935 where: bonds (distance) C4'-P energy: -70.812 bonds (distance) P-C4' energy: -67.373 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -117.442 Dist. restrs. and SS energy: -180.000 (S_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: 376 Temperature: 1.000000 Total energy: -1352.996715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.996715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.996715 (E_RNA) where: Base-Base interactions energy: -802.619 where: short stacking energy: -350.429 Base-Backbone interact. energy: -1.801 local terms energy: -368.576679 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -112.017 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1310.254928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.254928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.054928 (E_RNA) where: Base-Base interactions energy: -787.773 where: short stacking energy: -330.843 Base-Backbone interact. energy: -0.674 local terms energy: -343.608630 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -75.160 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -91.631 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1121.734140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.734140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.134140 (E_RNA) where: Base-Base interactions energy: -621.399 where: short stacking energy: -274.365 Base-Backbone interact. energy: -0.538 local terms energy: -325.197298 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1107.644655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.644655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.444655 (E_RNA) where: Base-Base interactions energy: -643.655 where: short stacking energy: -266.913 Base-Backbone interact. energy: -1.002 local terms energy: -284.787424 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1024.042575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.042575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.042575 (E_RNA) where: Base-Base interactions energy: -558.064 where: short stacking energy: -226.964 Base-Backbone interact. energy: -0.111 local terms energy: -285.867258 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1017.197433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.197433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.197433 (E_RNA) where: Base-Base interactions energy: -573.895 where: short stacking energy: -251.918 Base-Backbone interact. energy: 0.914 local terms energy: -264.217060 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: -180.000 (S_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: 376 Temperature: 1.300000 Total energy: -986.875047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.875047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.675047 (E_RNA) where: Base-Base interactions energy: -528.978 where: short stacking energy: -220.154 Base-Backbone interact. energy: 4.283 local terms energy: -283.980462 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -69.196 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -803.216778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.216778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.016778 (E_RNA) where: Base-Base interactions energy: -463.512 where: short stacking energy: -186.034 Base-Backbone interact. energy: 0.741 local terms energy: -225.245388 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1433.298479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.298479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.298479 (E_RNA) where: Base-Base interactions energy: -870.491 where: short stacking energy: -379.113 Base-Backbone interact. energy: -0.119 local terms energy: -382.689135 where: bonds (distance) C4'-P energy: -68.245 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -72.289 flat angles P-C4'-P energy: -57.679 tors. eta vs tors. theta energy: -116.227 Dist. restrs. and SS energy: -180.000 (S_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: 377 Temperature: 0.950000 Total energy: -1422.805870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.805870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.805870 (E_RNA) where: Base-Base interactions energy: -864.405 where: short stacking energy: -369.939 Base-Backbone interact. energy: -0.266 local terms energy: -378.135174 where: bonds (distance) C4'-P energy: -66.201 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -120.748 Dist. restrs. and SS energy: -180.000 (S_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: 377 Temperature: 1.000000 Total energy: -1369.311984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.311984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.111984 (E_RNA) where: Base-Base interactions energy: -818.066 where: short stacking energy: -354.057 Base-Backbone interact. energy: -0.408 local terms energy: -372.638584 where: bonds (distance) C4'-P energy: -66.278 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -71.171 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -114.852 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1300.448509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.448509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.448509 (E_RNA) where: Base-Base interactions energy: -788.629 where: short stacking energy: -324.629 Base-Backbone interact. energy: 0.256 local terms energy: -332.075799 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -93.706 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1142.962180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.962180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.762180 (E_RNA) where: Base-Base interactions energy: -643.137 where: short stacking energy: -296.441 Base-Backbone interact. energy: -0.221 local terms energy: -321.404160 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -71.023 flat angles C4'-P-C4' energy: -68.927 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1149.048210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.048210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.848210 (E_RNA) where: Base-Base interactions energy: -668.321 where: short stacking energy: -278.601 Base-Backbone interact. energy: -0.864 local terms energy: -301.662564 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1021.069739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.069739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.869739 (E_RNA) where: Base-Base interactions energy: -550.042 where: short stacking energy: -236.008 Base-Backbone interact. energy: -2.477 local terms energy: -290.350376 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1038.848787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.848787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.248787 (E_RNA) where: Base-Base interactions energy: -572.897 where: short stacking energy: -249.042 Base-Backbone interact. energy: -1.185 local terms energy: -290.167076 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -70.282 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1033.736000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.736000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.736000 (E_RNA) where: Base-Base interactions energy: -602.789 where: short stacking energy: -261.011 Base-Backbone interact. energy: 5.034 local terms energy: -255.980357 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -785.025970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.025970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.025970 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -187.948 Base-Backbone interact. energy: -1.210 local terms energy: -231.733974 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: -117.000 (S_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: 378 Temperature: 0.900000 Total energy: -1445.051831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.051831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.051831 (E_RNA) where: Base-Base interactions energy: -867.157 where: short stacking energy: -386.654 Base-Backbone interact. energy: -1.777 local terms energy: -396.117725 where: bonds (distance) C4'-P energy: -63.457 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -79.693 flat angles P-C4'-P energy: -60.488 tors. eta vs tors. theta energy: -126.071 Dist. restrs. and SS energy: -180.000 (S_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: 378 Temperature: 0.950000 Total energy: -1426.036818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.036818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.036818 (E_RNA) where: Base-Base interactions energy: -863.339 where: short stacking energy: -379.313 Base-Backbone interact. energy: -0.236 local terms energy: -382.461521 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -58.192 tors. eta vs tors. theta energy: -120.294 Dist. restrs. and SS energy: -180.000 (S_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: 378 Temperature: 1.000000 Total energy: -1364.551149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.551149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.151149 (E_RNA) where: Base-Base interactions energy: -827.362 where: short stacking energy: -354.879 Base-Backbone interact. energy: -0.321 local terms energy: -360.468016 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -70.123 flat angles P-C4'-P energy: -56.590 tors. eta vs tors. theta energy: -111.015 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1303.391182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.391182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.391182 (E_RNA) where: Base-Base interactions energy: -775.540 where: short stacking energy: -329.124 Base-Backbone interact. energy: -1.140 local terms energy: -346.711446 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -97.608 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1172.113449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.113449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.913449 (E_RNA) where: Base-Base interactions energy: -685.658 where: short stacking energy: -298.684 Base-Backbone interact. energy: -0.457 local terms energy: -307.798370 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1135.290473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.290473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.290473 (E_RNA) where: Base-Base interactions energy: -648.636 where: short stacking energy: -296.052 Base-Backbone interact. energy: -0.221 local terms energy: -306.433906 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -68.487 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -84.476 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1100.463408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.463408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.063408 (E_RNA) where: Base-Base interactions energy: -635.711 where: short stacking energy: -283.697 Base-Backbone interact. energy: -0.341 local terms energy: -288.011553 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1016.405806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.405806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.005806 (E_RNA) where: Base-Base interactions energy: -548.264 where: short stacking energy: -246.285 Base-Backbone interact. energy: 2.980 local terms energy: -294.722308 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -44.295 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1007.413161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.413161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.813161 (E_RNA) where: Base-Base interactions energy: -558.634 where: short stacking energy: -243.976 Base-Backbone interact. energy: -1.024 local terms energy: -273.155114 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -74.744 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -772.202265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.202265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.802265 (E_RNA) where: Base-Base interactions energy: -452.485 where: short stacking energy: -197.920 Base-Backbone interact. energy: 2.704 local terms energy: -200.021571 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: -122.400 (S_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: 379 Temperature: 0.900000 Total energy: -1430.223756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.223756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.823756 (E_RNA) where: Base-Base interactions energy: -878.219 where: short stacking energy: -384.487 Base-Backbone interact. energy: -0.076 local terms energy: -375.529571 where: bonds (distance) C4'-P energy: -70.165 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -76.396 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -115.544 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1429.374739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.374739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.174739 (E_RNA) where: Base-Base interactions energy: -856.874 where: short stacking energy: -380.359 Base-Backbone interact. energy: -0.170 local terms energy: -394.131310 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -81.222 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -124.527 Dist. restrs. and SS energy: -178.200 (S_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: 379 Temperature: 1.000000 Total energy: -1356.334167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.334167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.334167 (E_RNA) where: Base-Base interactions energy: -830.078 where: short stacking energy: -354.631 Base-Backbone interact. energy: 0.585 local terms energy: -346.841199 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -109.604 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1295.700356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.700356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.500356 (E_RNA) where: Base-Base interactions energy: -767.715 where: short stacking energy: -325.916 Base-Backbone interact. energy: 2.163 local terms energy: -351.949117 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -72.899 flat angles P-C4'-P energy: -52.876 tors. eta vs tors. theta energy: -99.576 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1179.753630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.753630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.353630 (E_RNA) where: Base-Base interactions energy: -676.545 where: short stacking energy: -294.966 Base-Backbone interact. energy: -1.066 local terms energy: -325.742691 where: bonds (distance) C4'-P energy: -68.534 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1102.337976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.337976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.737976 (E_RNA) where: Base-Base interactions energy: -627.445 where: short stacking energy: -265.326 Base-Backbone interact. energy: -0.207 local terms energy: -300.085540 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1056.865968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.865968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.465968 (E_RNA) where: Base-Base interactions energy: -579.999 where: short stacking energy: -249.660 Base-Backbone interact. energy: -1.134 local terms energy: -299.332498 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -70.481 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1023.188961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.188961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.788961 (E_RNA) where: Base-Base interactions energy: -577.932 where: short stacking energy: -241.305 Base-Backbone interact. energy: -0.753 local terms energy: -268.104339 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -985.545850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.545850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.745850 (E_RNA) where: Base-Base interactions energy: -538.853 where: short stacking energy: -218.192 Base-Backbone interact. energy: 0.241 local terms energy: -274.134037 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -57.386 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -804.056453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.056453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.656453 (E_RNA) where: Base-Base interactions energy: -438.680 where: short stacking energy: -187.931 Base-Backbone interact. energy: -1.973 local terms energy: -241.003414 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1442.378771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.378771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.378771 (E_RNA) where: Base-Base interactions energy: -872.843 where: short stacking energy: -379.432 Base-Backbone interact. energy: -0.153 local terms energy: -389.382753 where: bonds (distance) C4'-P energy: -72.231 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -82.172 flat angles P-C4'-P energy: -56.492 tors. eta vs tors. theta energy: -121.726 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1398.493426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.493426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.293426 (E_RNA) where: Base-Base interactions energy: -850.145 where: short stacking energy: -369.909 Base-Backbone interact. energy: 0.017 local terms energy: -370.164850 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -118.710 Dist. restrs. and SS energy: -178.200 (S_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: 380 Temperature: 1.000000 Total energy: -1340.167823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.167823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.167823 (E_RNA) where: Base-Base interactions energy: -813.133 where: short stacking energy: -354.996 Base-Backbone interact. energy: -0.675 local terms energy: -346.360391 where: bonds (distance) C4'-P energy: -63.442 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -103.658 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1277.275722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.275722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.075722 (E_RNA) where: Base-Base interactions energy: -781.148 where: short stacking energy: -329.595 Base-Backbone interact. energy: -0.406 local terms energy: -317.521900 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -93.248 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1199.052319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.052319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.052319 (E_RNA) where: Base-Base interactions energy: -692.987 where: short stacking energy: -305.666 Base-Backbone interact. energy: -1.721 local terms energy: -324.344657 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1101.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.879470 (E_RNA) where: Base-Base interactions energy: -604.826 where: short stacking energy: -265.782 Base-Backbone interact. energy: 0.956 local terms energy: -318.009221 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -69.654 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1017.321256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.321256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.721256 (E_RNA) where: Base-Base interactions energy: -560.823 where: short stacking energy: -240.350 Base-Backbone interact. energy: -1.944 local terms energy: -279.954812 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1040.377482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.377482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.777482 (E_RNA) where: Base-Base interactions energy: -568.297 where: short stacking energy: -224.281 Base-Backbone interact. energy: -1.915 local terms energy: -295.565027 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -980.918333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.918333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.718333 (E_RNA) where: Base-Base interactions energy: -547.233 where: short stacking energy: -217.491 Base-Backbone interact. energy: 2.192 local terms energy: -257.677824 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -775.515713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.515713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.315713 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -169.787 Base-Backbone interact. energy: 2.917 local terms energy: -248.321386 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1440.589575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.589575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.589575 (E_RNA) where: Base-Base interactions energy: -870.567 where: short stacking energy: -380.416 Base-Backbone interact. energy: -0.277 local terms energy: -389.745589 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -63.521 tors. eta vs tors. theta energy: -121.946 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1410.304332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.304332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.304332 (E_RNA) where: Base-Base interactions energy: -861.279 where: short stacking energy: -362.723 Base-Backbone interact. energy: 0.139 local terms energy: -369.164500 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -65.203 flat angles C4'-P-C4' energy: -71.180 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -114.800 Dist. restrs. and SS energy: -180.000 (S_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: 381 Temperature: 1.000000 Total energy: -1356.569955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.569955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.369955 (E_RNA) where: Base-Base interactions energy: -831.401 where: short stacking energy: -368.768 Base-Backbone interact. energy: -0.141 local terms energy: -346.828341 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -105.502 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1305.632881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.632881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.432881 (E_RNA) where: Base-Base interactions energy: -781.237 where: short stacking energy: -341.749 Base-Backbone interact. energy: -0.590 local terms energy: -345.606259 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -97.386 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1180.664414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.664414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.264414 (E_RNA) where: Base-Base interactions energy: -682.466 where: short stacking energy: -298.922 Base-Backbone interact. energy: -0.868 local terms energy: -320.930275 where: bonds (distance) C4'-P energy: -63.552 bonds (distance) P-C4' energy: -67.667 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1068.693132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.693132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.493132 (E_RNA) where: Base-Base interactions energy: -603.095 where: short stacking energy: -262.538 Base-Backbone interact. energy: -0.604 local terms energy: -286.794857 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1057.466873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.466873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.066873 (E_RNA) where: Base-Base interactions energy: -589.174 where: short stacking energy: -257.618 Base-Backbone interact. energy: -1.217 local terms energy: -290.676232 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1001.024057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.024057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.024057 (E_RNA) where: Base-Base interactions energy: -557.008 where: short stacking energy: -243.848 Base-Backbone interact. energy: -0.469 local terms energy: -263.546617 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: -180.000 (S_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: 381 Temperature: 1.300000 Total energy: -972.772728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.772728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.772728 (E_RNA) where: Base-Base interactions energy: -547.848 where: short stacking energy: -244.440 Base-Backbone interact. energy: 1.578 local terms energy: -255.502286 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -774.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.992972 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -190.515 Base-Backbone interact. energy: -0.732 local terms energy: -225.065162 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1450.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.930582 (E_RNA) where: Base-Base interactions energy: -868.775 where: short stacking energy: -374.430 Base-Backbone interact. energy: -0.109 local terms energy: -402.047031 where: bonds (distance) C4'-P energy: -77.985 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -79.967 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -120.311 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1410.911990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.911990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.711990 (E_RNA) where: Base-Base interactions energy: -840.822 where: short stacking energy: -358.777 Base-Backbone interact. energy: -0.596 local terms energy: -391.293757 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -70.882 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -116.745 Dist. restrs. and SS energy: -178.200 (S_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: 382 Temperature: 1.000000 Total energy: -1364.731384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.731384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.531384 (E_RNA) where: Base-Base interactions energy: -824.662 where: short stacking energy: -356.144 Base-Backbone interact. energy: -0.784 local terms energy: -361.084725 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -109.766 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1304.956672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.956672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.756672 (E_RNA) where: Base-Base interactions energy: -777.577 where: short stacking energy: -334.398 Base-Backbone interact. energy: 0.346 local terms energy: -349.526281 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -77.557 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -106.565 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1191.972999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.972999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.572999 (E_RNA) where: Base-Base interactions energy: -678.320 where: short stacking energy: -306.526 Base-Backbone interact. energy: -0.673 local terms energy: -336.579349 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -69.778 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -92.810 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1051.297849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.297849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.697849 (E_RNA) where: Base-Base interactions energy: -574.157 where: short stacking energy: -259.500 Base-Backbone interact. energy: -1.026 local terms energy: -301.515064 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1047.923034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.923034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.723034 (E_RNA) where: Base-Base interactions energy: -577.862 where: short stacking energy: -257.725 Base-Backbone interact. energy: 0.257 local terms energy: -292.118053 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -69.461 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1008.124598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.124598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.924598 (E_RNA) where: Base-Base interactions energy: -569.769 where: short stacking energy: -247.873 Base-Backbone interact. energy: 1.723 local terms energy: -261.878730 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -58.820 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -993.835643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.835643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.835643 (E_RNA) where: Base-Base interactions energy: -538.287 where: short stacking energy: -219.225 Base-Backbone interact. energy: -0.276 local terms energy: -275.272573 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -827.260365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.260365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.860365 (E_RNA) where: Base-Base interactions energy: -445.788 where: short stacking energy: -194.830 Base-Backbone interact. energy: -2.161 local terms energy: -256.910936 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1439.787118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.787118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.587118 (E_RNA) where: Base-Base interactions energy: -875.617 where: short stacking energy: -383.380 Base-Backbone interact. energy: -0.885 local terms energy: -385.085077 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -80.629 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -120.802 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1405.753113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.753113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.753113 (E_RNA) where: Base-Base interactions energy: -844.040 where: short stacking energy: -363.856 Base-Backbone interact. energy: -0.204 local terms energy: -381.509181 where: bonds (distance) C4'-P energy: -68.210 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -73.248 flat angles P-C4'-P energy: -60.283 tors. eta vs tors. theta energy: -116.141 Dist. restrs. and SS energy: -180.000 (S_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: 383 Temperature: 1.000000 Total energy: -1344.113079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.113079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.913079 (E_RNA) where: Base-Base interactions energy: -816.223 where: short stacking energy: -349.427 Base-Backbone interact. energy: -0.564 local terms energy: -349.125564 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -77.258 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -105.980 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1293.164770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.164770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.764770 (E_RNA) where: Base-Base interactions energy: -773.669 where: short stacking energy: -332.690 Base-Backbone interact. energy: -0.390 local terms energy: -342.705952 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -99.702 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1176.981980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.981980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.581980 (E_RNA) where: Base-Base interactions energy: -689.922 where: short stacking energy: -301.828 Base-Backbone interact. energy: -1.181 local terms energy: -309.478772 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -86.390 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1060.285142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.885142 (E_RNA) where: Base-Base interactions energy: -585.571 where: short stacking energy: -258.295 Base-Backbone interact. energy: 0.043 local terms energy: -298.356967 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1045.416709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.416709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.416709 (E_RNA) where: Base-Base interactions energy: -579.845 where: short stacking energy: -243.199 Base-Backbone interact. energy: -0.726 local terms energy: -284.845622 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1018.535132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.535132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.335132 (E_RNA) where: Base-Base interactions energy: -577.870 where: short stacking energy: -240.250 Base-Backbone interact. energy: -1.003 local terms energy: -261.462112 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -976.526246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.526246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.126246 (E_RNA) where: Base-Base interactions energy: -552.559 where: short stacking energy: -247.075 Base-Backbone interact. energy: -1.206 local terms energy: -246.360977 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -781.829906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.829906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.029906 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -189.873 Base-Backbone interact. energy: -0.341 local terms energy: -234.459597 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1430.472266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.472266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.272266 (E_RNA) where: Base-Base interactions energy: -870.672 where: short stacking energy: -373.766 Base-Backbone interact. energy: -0.836 local terms energy: -380.764527 where: bonds (distance) C4'-P energy: -59.637 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -80.803 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -118.352 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1401.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.576186 (E_RNA) where: Base-Base interactions energy: -863.616 where: short stacking energy: -381.534 Base-Backbone interact. energy: 1.826 local terms energy: -363.785990 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -63.860 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -55.819 tors. eta vs tors. theta energy: -111.132 Dist. restrs. and SS energy: -176.400 (S_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: 384 Temperature: 1.000000 Total energy: -1359.457920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.457920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.457920 (E_RNA) where: Base-Base interactions energy: -818.998 where: short stacking energy: -349.046 Base-Backbone interact. energy: -0.240 local terms energy: -360.219220 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -107.904 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1282.864105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.864105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.664105 (E_RNA) where: Base-Base interactions energy: -753.285 where: short stacking energy: -307.974 Base-Backbone interact. energy: 1.754 local terms energy: -353.132621 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -54.511 tors. eta vs tors. theta energy: -98.661 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1195.321097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.321097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.321097 (E_RNA) where: Base-Base interactions energy: -689.412 where: short stacking energy: -277.228 Base-Backbone interact. energy: -1.262 local terms energy: -324.646465 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -73.100 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -85.125 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1063.326204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.326204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.126204 (E_RNA) where: Base-Base interactions energy: -585.530 where: short stacking energy: -251.802 Base-Backbone interact. energy: -0.941 local terms energy: -298.655764 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1026.196319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.196319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.996319 (E_RNA) where: Base-Base interactions energy: -557.129 where: short stacking energy: -245.573 Base-Backbone interact. energy: -0.915 local terms energy: -289.952736 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1011.845665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.845665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.445665 (E_RNA) where: Base-Base interactions energy: -554.670 where: short stacking energy: -248.092 Base-Backbone interact. energy: -1.791 local terms energy: -278.984167 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -969.627863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.627863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.227863 (E_RNA) where: Base-Base interactions energy: -542.601 where: short stacking energy: -235.639 Base-Backbone interact. energy: -0.226 local terms energy: -250.401386 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -819.407669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.407669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.807669 (E_RNA) where: Base-Base interactions energy: -463.887 where: short stacking energy: -192.041 Base-Backbone interact. energy: -0.122 local terms energy: -234.797856 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1435.916229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.916229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.716229 (E_RNA) where: Base-Base interactions energy: -875.156 where: short stacking energy: -387.141 Base-Backbone interact. energy: -0.350 local terms energy: -382.210326 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -80.910 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -121.595 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1426.959551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.959551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.959551 (E_RNA) where: Base-Base interactions energy: -852.762 where: short stacking energy: -384.351 Base-Backbone interact. energy: -1.050 local terms energy: -393.147238 where: bonds (distance) C4'-P energy: -76.942 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -126.461 Dist. restrs. and SS energy: -180.000 (S_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: 385 Temperature: 1.000000 Total energy: -1386.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.923950 (E_RNA) where: Base-Base interactions energy: -837.552 where: short stacking energy: -370.952 Base-Backbone interact. energy: -1.257 local terms energy: -369.115136 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -76.140 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -110.981 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1289.863988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.863988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.663988 (E_RNA) where: Base-Base interactions energy: -769.410 where: short stacking energy: -319.670 Base-Backbone interact. energy: 0.995 local terms energy: -343.249592 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -74.089 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -97.769 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1180.931906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.931906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.531906 (E_RNA) where: Base-Base interactions energy: -686.702 where: short stacking energy: -302.346 Base-Backbone interact. energy: -0.474 local terms energy: -317.356455 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -85.868 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1075.400721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.400721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.200721 (E_RNA) where: Base-Base interactions energy: -608.707 where: short stacking energy: -258.424 Base-Backbone interact. energy: -0.807 local terms energy: -287.687570 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -62.968 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1020.165353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.165353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.765353 (E_RNA) where: Base-Base interactions energy: -558.884 where: short stacking energy: -244.374 Base-Backbone interact. energy: -0.073 local terms energy: -284.808303 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1010.208623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.208623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.808623 (E_RNA) where: Base-Base interactions energy: -579.745 where: short stacking energy: -245.184 Base-Backbone interact. energy: -0.308 local terms energy: -253.755011 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -980.016365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.016365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.416365 (E_RNA) where: Base-Base interactions energy: -541.648 where: short stacking energy: -234.953 Base-Backbone interact. energy: 1.815 local terms energy: -265.582751 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -793.999358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.999358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.199358 (E_RNA) where: Base-Base interactions energy: -455.919 where: short stacking energy: -200.784 Base-Backbone interact. energy: -1.558 local terms energy: -226.722326 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: -109.800 (S_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: -1445.740277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.740277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.740277 (E_RNA) where: Base-Base interactions energy: -864.919 where: short stacking energy: -393.072 Base-Backbone interact. energy: -0.483 local terms energy: -400.337742 where: bonds (distance) C4'-P energy: -74.362 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -76.014 flat angles P-C4'-P energy: -58.165 tors. eta vs tors. theta energy: -123.684 Dist. restrs. and SS energy: -180.000 (S_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: 386 Temperature: 0.950000 Total energy: -1431.683311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.683311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.683311 (E_RNA) where: Base-Base interactions energy: -860.429 where: short stacking energy: -384.413 Base-Backbone interact. energy: -0.625 local terms energy: -390.629949 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -81.305 flat angles P-C4'-P energy: -59.289 tors. eta vs tors. theta energy: -122.621 Dist. restrs. and SS energy: -180.000 (S_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: 386 Temperature: 1.000000 Total energy: -1364.549644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.549644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.349644 (E_RNA) where: Base-Base interactions energy: -817.826 where: short stacking energy: -346.837 Base-Backbone interact. energy: -0.859 local terms energy: -367.664417 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -71.786 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -52.468 tors. eta vs tors. theta energy: -106.265 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1320.491957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.491957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.291957 (E_RNA) where: Base-Base interactions energy: -800.584 where: short stacking energy: -341.520 Base-Backbone interact. energy: -0.313 local terms energy: -341.395221 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -101.633 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1171.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.341621 (E_RNA) where: Base-Base interactions energy: -675.898 where: short stacking energy: -301.528 Base-Backbone interact. energy: 2.988 local terms energy: -322.432173 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -73.473 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -87.921 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1068.922291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.922291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.522291 (E_RNA) where: Base-Base interactions energy: -595.472 where: short stacking energy: -271.315 Base-Backbone interact. energy: -0.562 local terms energy: -296.489000 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -78.972 Dist. restrs. and SS energy: -176.400 (S_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: -1064.188795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.188795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.988795 (E_RNA) where: Base-Base interactions energy: -610.023 where: short stacking energy: -256.262 Base-Backbone interact. energy: -0.363 local terms energy: -275.602360 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1005.258918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.258918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.858918 (E_RNA) where: Base-Base interactions energy: -532.416 where: short stacking energy: -229.829 Base-Backbone interact. energy: -0.297 local terms energy: -305.145566 where: bonds (distance) C4'-P energy: -60.622 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -981.959288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.959288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.959288 (E_RNA) where: Base-Base interactions energy: -544.246 where: short stacking energy: -230.355 Base-Backbone interact. energy: -0.998 local terms energy: -265.715915 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -813.960857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.960857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.760857 (E_RNA) where: Base-Base interactions energy: -450.039 where: short stacking energy: -205.916 Base-Backbone interact. energy: -1.159 local terms energy: -247.563067 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1437.081199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.081199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.081199 (E_RNA) where: Base-Base interactions energy: -861.472 where: short stacking energy: -390.879 Base-Backbone interact. energy: -0.695 local terms energy: -394.913674 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -86.643 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -123.129 Dist. restrs. and SS energy: -180.000 (S_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: 387 Temperature: 0.950000 Total energy: -1422.645524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.645524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.445524 (E_RNA) where: Base-Base interactions energy: -853.747 where: short stacking energy: -366.969 Base-Backbone interact. energy: -1.307 local terms energy: -389.390837 where: bonds (distance) C4'-P energy: -66.426 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -81.773 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -119.724 Dist. restrs. and SS energy: -178.200 (S_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: 387 Temperature: 1.000000 Total energy: -1348.310739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.310739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.910739 (E_RNA) where: Base-Base interactions energy: -808.200 where: short stacking energy: -351.743 Base-Backbone interact. energy: -0.371 local terms energy: -363.339459 where: bonds (distance) C4'-P energy: -67.426 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -79.266 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -101.783 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1307.214634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.214634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.014634 (E_RNA) where: Base-Base interactions energy: -773.764 where: short stacking energy: -331.959 Base-Backbone interact. energy: -1.270 local terms energy: -353.980224 where: bonds (distance) C4'-P energy: -73.920 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -101.811 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1187.435043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.435043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.435043 (E_RNA) where: Base-Base interactions energy: -697.536 where: short stacking energy: -306.590 Base-Backbone interact. energy: -0.778 local terms energy: -309.121434 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1034.615919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.615919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.215919 (E_RNA) where: Base-Base interactions energy: -567.090 where: short stacking energy: -257.061 Base-Backbone interact. energy: -0.399 local terms energy: -290.727322 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: -176.400 (S_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: -1045.576840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.576840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.376840 (E_RNA) where: Base-Base interactions energy: -577.074 where: short stacking energy: -250.037 Base-Backbone interact. energy: -1.501 local terms energy: -288.801414 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -997.865994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.865994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.665994 (E_RNA) where: Base-Base interactions energy: -550.267 where: short stacking energy: -234.953 Base-Backbone interact. energy: 1.037 local terms energy: -270.435333 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -54.029 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1009.442921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.442921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.842921 (E_RNA) where: Base-Base interactions energy: -562.912 where: short stacking energy: -265.673 Base-Backbone interact. energy: -0.467 local terms energy: -271.463588 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -761.152550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.152550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.352550 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -163.062 Base-Backbone interact. energy: 1.457 local terms energy: -222.000884 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1439.428222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.428222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.428222 (E_RNA) where: Base-Base interactions energy: -877.923 where: short stacking energy: -381.023 Base-Backbone interact. energy: -0.823 local terms energy: -380.681606 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -119.399 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1427.566738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.566738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.566738 (E_RNA) where: Base-Base interactions energy: -866.637 where: short stacking energy: -386.697 Base-Backbone interact. energy: -0.222 local terms energy: -380.707624 where: bonds (distance) C4'-P energy: -69.300 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -74.031 flat angles P-C4'-P energy: -59.287 tors. eta vs tors. theta energy: -115.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1365.968453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.968453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.968453 (E_RNA) where: Base-Base interactions energy: -819.468 where: short stacking energy: -366.654 Base-Backbone interact. energy: -0.821 local terms energy: -365.679163 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -50.130 tors. eta vs tors. theta energy: -111.533 Dist. restrs. and SS energy: -180.000 (S_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: 388 Temperature: 1.050000 Total energy: -1351.306113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.306113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.106113 (E_RNA) where: Base-Base interactions energy: -820.847 where: short stacking energy: -353.064 Base-Backbone interact. energy: -0.306 local terms energy: -351.952782 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -74.852 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -113.653 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1177.912962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.912962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.312962 (E_RNA) where: Base-Base interactions energy: -666.139 where: short stacking energy: -286.150 Base-Backbone interact. energy: 1.094 local terms energy: -338.268061 where: bonds (distance) C4'-P energy: -65.658 bonds (distance) P-C4' energy: -66.557 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -86.866 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1073.284505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.284505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.284505 (E_RNA) where: Base-Base interactions energy: -594.111 where: short stacking energy: -276.299 Base-Backbone interact. energy: -0.736 local terms energy: -307.437689 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -71.761 Dist. restrs. and SS energy: -171.000 (S_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: -1035.177809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.177809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.177809 (E_RNA) where: Base-Base interactions energy: -583.076 where: short stacking energy: -261.908 Base-Backbone interact. energy: -1.240 local terms energy: -270.861109 where: bonds (distance) C4'-P energy: -58.959 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: -180.000 (S_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: 388 Temperature: 1.250000 Total energy: -1040.956872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.956872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.756872 (E_RNA) where: Base-Base interactions energy: -578.299 where: short stacking energy: -270.977 Base-Backbone interact. energy: -0.354 local terms energy: -284.104645 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -69.151 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -979.563455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.563455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.563455 (E_RNA) where: Base-Base interactions energy: -539.759 where: short stacking energy: -243.842 Base-Backbone interact. energy: 1.517 local terms energy: -270.320958 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -804.291549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.291549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.891549 (E_RNA) where: Base-Base interactions energy: -447.323 where: short stacking energy: -181.917 Base-Backbone interact. energy: -0.370 local terms energy: -234.198484 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1448.662915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.662915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.662915 (E_RNA) where: Base-Base interactions energy: -885.144 where: short stacking energy: -391.452 Base-Backbone interact. energy: 0.541 local terms energy: -384.059756 where: bonds (distance) C4'-P energy: -75.319 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -76.719 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -123.506 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1445.650733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.650733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.650733 (E_RNA) where: Base-Base interactions energy: -872.989 where: short stacking energy: -370.603 Base-Backbone interact. energy: -0.798 local terms energy: -391.863966 where: bonds (distance) C4'-P energy: -70.792 bonds (distance) P-C4' energy: -66.781 flat angles C4'-P-C4' energy: -82.264 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -117.636 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1364.523136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.523136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.523136 (E_RNA) where: Base-Base interactions energy: -814.158 where: short stacking energy: -362.791 Base-Backbone interact. energy: -0.175 local terms energy: -370.190674 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -78.797 flat angles P-C4'-P energy: -55.249 tors. eta vs tors. theta energy: -111.598 Dist. restrs. and SS energy: -180.000 (S_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: -1347.381945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.381945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.781945 (E_RNA) where: Base-Base interactions energy: -811.016 where: short stacking energy: -348.996 Base-Backbone interact. energy: -0.391 local terms energy: -361.374592 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -77.972 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -110.233 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1169.516415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.516415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.516415 (E_RNA) where: Base-Base interactions energy: -663.132 where: short stacking energy: -287.274 Base-Backbone interact. energy: -2.978 local terms energy: -323.405592 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -74.208 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -81.998 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1072.773173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.773173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.373173 (E_RNA) where: Base-Base interactions energy: -601.345 where: short stacking energy: -256.992 Base-Backbone interact. energy: -1.075 local terms energy: -293.953067 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -54.744 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: -176.400 (S_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: -1033.170726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.170726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.970726 (E_RNA) where: Base-Base interactions energy: -578.984 where: short stacking energy: -252.294 Base-Backbone interact. energy: -1.552 local terms energy: -274.435556 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1002.650147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.650147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.450147 (E_RNA) where: Base-Base interactions energy: -560.488 where: short stacking energy: -238.105 Base-Backbone interact. energy: -0.420 local terms energy: -263.542523 where: bonds (distance) C4'-P energy: -63.363 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -994.150055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.150055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.550055 (E_RNA) where: Base-Base interactions energy: -553.148 where: short stacking energy: -226.628 Base-Backbone interact. energy: -0.990 local terms energy: -265.412265 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -784.811385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.811385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.211385 (E_RNA) where: Base-Base interactions energy: -455.593 where: short stacking energy: -200.548 Base-Backbone interact. energy: 3.883 local terms energy: -212.501839 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: -120.600 (S_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: -1440.423447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.423447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.023447 (E_RNA) where: Base-Base interactions energy: -875.129 where: short stacking energy: -370.801 Base-Backbone interact. energy: -0.251 local terms energy: -388.643644 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -74.149 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -53.861 tors. eta vs tors. theta energy: -115.429 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1447.811193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.811193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.411193 (E_RNA) where: Base-Base interactions energy: -876.749 where: short stacking energy: -383.500 Base-Backbone interact. energy: -0.082 local terms energy: -394.579943 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -120.887 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1350.885700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.885700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.885700 (E_RNA) where: Base-Base interactions energy: -813.390 where: short stacking energy: -369.287 Base-Backbone interact. energy: -0.568 local terms energy: -356.927923 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -71.813 flat angles P-C4'-P energy: -61.338 tors. eta vs tors. theta energy: -109.941 Dist. restrs. and SS energy: -180.000 (S_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: -1335.476003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.476003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.876003 (E_RNA) where: Base-Base interactions energy: -807.596 where: short stacking energy: -353.645 Base-Backbone interact. energy: -0.429 local terms energy: -352.850927 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -107.173 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1187.581201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.581201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.181201 (E_RNA) where: Base-Base interactions energy: -689.858 where: short stacking energy: -297.761 Base-Backbone interact. energy: 1.629 local terms energy: -322.952570 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -61.269 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1055.970795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.970795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.770795 (E_RNA) where: Base-Base interactions energy: -609.084 where: short stacking energy: -268.029 Base-Backbone interact. energy: -1.431 local terms energy: -267.256485 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1062.629334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.629334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.429334 (E_RNA) where: Base-Base interactions energy: -583.114 where: short stacking energy: -260.356 Base-Backbone interact. energy: 1.146 local terms energy: -302.461178 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1004.390373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.390373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.990373 (E_RNA) where: Base-Base interactions energy: -547.463 where: short stacking energy: -235.302 Base-Backbone interact. energy: -0.533 local terms energy: -279.994678 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -62.066 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -986.974449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.974449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.574449 (E_RNA) where: Base-Base interactions energy: -557.307 where: short stacking energy: -252.748 Base-Backbone interact. energy: 0.822 local terms energy: -263.089997 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -821.182755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.182755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.582755 (E_RNA) where: Base-Base interactions energy: -460.455 where: short stacking energy: -207.050 Base-Backbone interact. energy: 1.164 local terms energy: -250.291892 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: -111.600 (S_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: -1463.142505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.142505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.142505 (E_RNA) where: Base-Base interactions energy: -874.483 where: short stacking energy: -375.427 Base-Backbone interact. energy: -0.178 local terms energy: -408.481740 where: bonds (distance) C4'-P energy: -72.696 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -79.878 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -123.740 Dist. restrs. and SS energy: -180.000 (S_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: 391 Temperature: 0.950000 Total energy: -1440.466106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.466106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.266106 (E_RNA) where: Base-Base interactions energy: -864.216 where: short stacking energy: -381.168 Base-Backbone interact. energy: 1.654 local terms energy: -399.703962 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -78.016 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -123.389 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1326.026624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.026624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.626624 (E_RNA) where: Base-Base interactions energy: -797.668 where: short stacking energy: -336.987 Base-Backbone interact. energy: -0.644 local terms energy: -351.314632 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -80.309 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -102.927 Dist. restrs. and SS energy: -176.400 (S_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: -1323.726442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.726442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.726442 (E_RNA) where: Base-Base interactions energy: -789.011 where: short stacking energy: -353.950 Base-Backbone interact. energy: 1.021 local terms energy: -355.735966 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -54.166 tors. eta vs tors. theta energy: -104.663 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1172.402161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.402161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.202161 (E_RNA) where: Base-Base interactions energy: -673.983 where: short stacking energy: -290.862 Base-Backbone interact. energy: -0.353 local terms energy: -319.866012 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -65.645 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1071.535997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.535997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.135997 (E_RNA) where: Base-Base interactions energy: -587.477 where: short stacking energy: -256.088 Base-Backbone interact. energy: 4.808 local terms energy: -312.467219 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -51.276 tors. eta vs tors. theta energy: -74.504 Dist. restrs. and SS energy: -176.400 (S_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: 391 Temperature: 1.200000 Total energy: -1058.855866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.855866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.055866 (E_RNA) where: Base-Base interactions energy: -599.240 where: short stacking energy: -271.734 Base-Backbone interact. energy: -2.020 local terms energy: -284.795850 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1042.345804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.345804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.145804 (E_RNA) where: Base-Base interactions energy: -586.288 where: short stacking energy: -242.350 Base-Backbone interact. energy: 4.449 local terms energy: -282.306930 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -977.534263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.534263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.334263 (E_RNA) where: Base-Base interactions energy: -527.904 where: short stacking energy: -227.172 Base-Backbone interact. energy: 0.919 local terms energy: -272.349761 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -68.781 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -784.064952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.064952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.864952 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -177.424 Base-Backbone interact. energy: -0.994 local terms energy: -222.680570 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1438.019499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.019499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.019499 (E_RNA) where: Base-Base interactions energy: -865.066 where: short stacking energy: -383.848 Base-Backbone interact. energy: -0.257 local terms energy: -392.696529 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -84.733 flat angles P-C4'-P energy: -58.512 tors. eta vs tors. theta energy: -125.273 Dist. restrs. and SS energy: -180.000 (S_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: 392 Temperature: 0.950000 Total energy: -1419.315116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.315116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.115116 (E_RNA) where: Base-Base interactions energy: -850.157 where: short stacking energy: -371.340 Base-Backbone interact. energy: -0.887 local terms energy: -390.070608 where: bonds (distance) C4'-P energy: -68.679 bonds (distance) P-C4' energy: -65.075 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -62.569 tors. eta vs tors. theta energy: -119.096 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1337.875900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.875900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.875900 (E_RNA) where: Base-Base interactions energy: -803.623 where: short stacking energy: -352.416 Base-Backbone interact. energy: -0.351 local terms energy: -353.901597 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -105.161 Dist. restrs. and SS energy: -180.000 (S_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: -1320.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.673311 (E_RNA) where: Base-Base interactions energy: -793.815 where: short stacking energy: -335.882 Base-Backbone interact. energy: -1.443 local terms energy: -348.415325 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -72.431 flat angles P-C4'-P energy: -56.725 tors. eta vs tors. theta energy: -101.780 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1166.186064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.186064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.786064 (E_RNA) where: Base-Base interactions energy: -656.281 where: short stacking energy: -284.712 Base-Backbone interact. energy: -1.594 local terms energy: -331.911298 where: bonds (distance) C4'-P energy: -60.908 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -83.701 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1061.713211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.713211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.713211 (E_RNA) where: Base-Base interactions energy: -579.597 where: short stacking energy: -270.899 Base-Backbone interact. energy: 0.265 local terms energy: -302.381402 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: -180.000 (S_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: 392 Temperature: 1.200000 Total energy: -1067.286835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.286835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.686835 (E_RNA) where: Base-Base interactions energy: -585.862 where: short stacking energy: -260.590 Base-Backbone interact. energy: -2.981 local terms energy: -303.844021 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -72.472 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1051.845495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.845495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.445495 (E_RNA) where: Base-Base interactions energy: -591.126 where: short stacking energy: -246.666 Base-Backbone interact. energy: 0.478 local terms energy: -284.798264 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -75.926 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -991.306808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.306808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.106808 (E_RNA) where: Base-Base interactions energy: -540.388 where: short stacking energy: -222.687 Base-Backbone interact. energy: 1.127 local terms energy: -273.845262 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -788.836809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.836809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.236809 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -179.799 Base-Backbone interact. energy: -1.978 local terms energy: -233.189957 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: -120.600 (S_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: 393 Temperature: 0.900000 Total energy: -1464.418730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.418730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.218730 (E_RNA) where: Base-Base interactions energy: -891.108 where: short stacking energy: -393.238 Base-Backbone interact. energy: -0.219 local terms energy: -394.892281 where: bonds (distance) C4'-P energy: -76.014 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -77.416 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -122.063 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1423.711948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.711948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.311948 (E_RNA) where: Base-Base interactions energy: -863.877 where: short stacking energy: -374.850 Base-Backbone interact. energy: -0.212 local terms energy: -383.223031 where: bonds (distance) C4'-P energy: -72.061 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -52.721 tors. eta vs tors. theta energy: -119.737 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1340.787612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.787612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.787612 (E_RNA) where: Base-Base interactions energy: -801.136 where: short stacking energy: -353.871 Base-Backbone interact. energy: -0.118 local terms energy: -359.533323 where: bonds (distance) C4'-P energy: -68.229 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -74.497 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -101.910 Dist. restrs. and SS energy: -180.000 (S_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: -1313.609750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.609750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.609750 (E_RNA) where: Base-Base interactions energy: -781.335 where: short stacking energy: -345.177 Base-Backbone interact. energy: -2.884 local terms energy: -349.390820 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -63.950 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -100.687 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1174.545987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.545987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.345987 (E_RNA) where: Base-Base interactions energy: -687.602 where: short stacking energy: -304.728 Base-Backbone interact. energy: -0.346 local terms energy: -308.397292 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -68.945 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -82.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1049.316973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.316973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.916973 (E_RNA) where: Base-Base interactions energy: -586.659 where: short stacking energy: -267.677 Base-Backbone interact. energy: -0.560 local terms energy: -285.697635 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: -176.400 (S_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: 393 Temperature: 1.200000 Total energy: -1046.660966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.660966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.060966 (E_RNA) where: Base-Base interactions energy: -580.775 where: short stacking energy: -267.657 Base-Backbone interact. energy: 0.110 local terms energy: -291.396340 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1002.582517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.582517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.582517 (E_RNA) where: Base-Base interactions energy: -553.447 where: short stacking energy: -243.826 Base-Backbone interact. energy: -1.987 local terms energy: -267.148419 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -993.395202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.395202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.995202 (E_RNA) where: Base-Base interactions energy: -547.701 where: short stacking energy: -236.847 Base-Backbone interact. energy: 1.695 local terms energy: -270.989915 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -66.294 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -778.466688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.466688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.466688 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -178.617 Base-Backbone interact. energy: 1.043 local terms energy: -231.934385 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -74.751 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: -117.000 (S_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: 394 Temperature: 0.900000 Total energy: -1441.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.121789 (E_RNA) where: Base-Base interactions energy: -873.964 where: short stacking energy: -389.846 Base-Backbone interact. energy: -0.202 local terms energy: -386.955619 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -80.996 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -124.838 Dist. restrs. and SS energy: -180.000 (S_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: 394 Temperature: 0.950000 Total energy: -1419.161709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.161709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.961709 (E_RNA) where: Base-Base interactions energy: -863.619 where: short stacking energy: -377.107 Base-Backbone interact. energy: 0.282 local terms energy: -377.624718 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -76.755 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -120.678 Dist. restrs. and SS energy: -178.200 (S_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: 394 Temperature: 1.000000 Total energy: -1370.583417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.583417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.583417 (E_RNA) where: Base-Base interactions energy: -830.816 where: short stacking energy: -358.699 Base-Backbone interact. energy: 0.199 local terms energy: -359.966662 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -74.796 flat angles C4'-P-C4' energy: -71.587 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1317.195675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.195675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.795675 (E_RNA) where: Base-Base interactions energy: -776.331 where: short stacking energy: -331.925 Base-Backbone interact. energy: -0.830 local terms energy: -363.635084 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -72.095 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -109.918 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1179.682813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.682813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.682813 (E_RNA) where: Base-Base interactions energy: -690.642 where: short stacking energy: -306.927 Base-Backbone interact. energy: -0.465 local terms energy: -317.576490 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -86.336 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1045.018478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.018478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.418478 (E_RNA) where: Base-Base interactions energy: -578.738 where: short stacking energy: -256.716 Base-Backbone interact. energy: 1.311 local terms energy: -292.990794 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -73.686 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: -174.600 (S_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: 394 Temperature: 1.200000 Total energy: -1053.297885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.297885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.497885 (E_RNA) where: Base-Base interactions energy: -588.691 where: short stacking energy: -267.599 Base-Backbone interact. energy: -0.947 local terms energy: -290.860377 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -67.860 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -990.278537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.278537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.878537 (E_RNA) where: Base-Base interactions energy: -538.290 where: short stacking energy: -232.778 Base-Backbone interact. energy: -0.871 local terms energy: -274.717183 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1023.626472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.626472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.426472 (E_RNA) where: Base-Base interactions energy: -565.242 where: short stacking energy: -254.956 Base-Backbone interact. energy: 1.125 local terms energy: -281.309549 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -761.169162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.169162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.169162 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -161.987 Base-Backbone interact. energy: 0.707 local terms energy: -224.649061 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: -117.000 (S_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: 395 Temperature: 0.900000 Total energy: -1439.646017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.646017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.446017 (E_RNA) where: Base-Base interactions energy: -866.047 where: short stacking energy: -384.229 Base-Backbone interact. energy: -0.131 local terms energy: -395.268247 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -85.511 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -120.606 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1416.879366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.879366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.679366 (E_RNA) where: Base-Base interactions energy: -862.450 where: short stacking energy: -372.219 Base-Backbone interact. energy: -0.046 local terms energy: -376.183697 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -57.910 tors. eta vs tors. theta energy: -117.396 Dist. restrs. and SS energy: -178.200 (S_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: 395 Temperature: 1.000000 Total energy: -1363.103350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.103350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.103350 (E_RNA) where: Base-Base interactions energy: -834.008 where: short stacking energy: -361.309 Base-Backbone interact. energy: -0.384 local terms energy: -348.711420 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -111.132 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1322.375212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.375212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.175212 (E_RNA) where: Base-Base interactions energy: -798.619 where: short stacking energy: -342.095 Base-Backbone interact. energy: -0.871 local terms energy: -344.685624 where: bonds (distance) C4'-P energy: -60.090 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -74.388 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -102.341 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1209.978536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.978536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.378536 (E_RNA) where: Base-Base interactions energy: -712.295 where: short stacking energy: -300.785 Base-Backbone interact. energy: -0.053 local terms energy: -323.029723 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -65.295 flat angles C4'-P-C4' energy: -69.082 flat angles P-C4'-P energy: -45.373 tors. eta vs tors. theta energy: -90.652 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1105.675803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.675803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.075803 (E_RNA) where: Base-Base interactions energy: -620.801 where: short stacking energy: -277.801 Base-Backbone interact. energy: -1.003 local terms energy: -309.271931 where: bonds (distance) C4'-P energy: -62.667 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1048.335975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.335975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.335975 (E_RNA) where: Base-Base interactions energy: -607.838 where: short stacking energy: -267.167 Base-Backbone interact. energy: -0.582 local terms energy: -268.916194 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1000.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.305425 (E_RNA) where: Base-Base interactions energy: -540.884 where: short stacking energy: -234.920 Base-Backbone interact. energy: 0.182 local terms energy: -292.603511 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -66.261 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1010.058061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.058061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.858061 (E_RNA) where: Base-Base interactions energy: -570.941 where: short stacking energy: -249.985 Base-Backbone interact. energy: -0.461 local terms energy: -260.456792 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -71.386 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -790.919864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.919864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.719864 (E_RNA) where: Base-Base interactions energy: -455.969 where: short stacking energy: -194.773 Base-Backbone interact. energy: 0.663 local terms energy: -220.413866 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1440.723581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.723581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.723581 (E_RNA) where: Base-Base interactions energy: -874.514 where: short stacking energy: -388.082 Base-Backbone interact. energy: -1.544 local terms energy: -384.665741 where: bonds (distance) C4'-P energy: -72.001 bonds (distance) P-C4' energy: -74.174 flat angles C4'-P-C4' energy: -72.268 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -115.847 Dist. restrs. and SS energy: -180.000 (S_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: 396 Temperature: 0.950000 Total energy: -1410.449277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.449277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.449277 (E_RNA) where: Base-Base interactions energy: -844.681 where: short stacking energy: -373.738 Base-Backbone interact. energy: -0.236 local terms energy: -385.532728 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -79.482 flat angles P-C4'-P energy: -60.062 tors. eta vs tors. theta energy: -117.129 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1360.831371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.831371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.631371 (E_RNA) where: Base-Base interactions energy: -821.447 where: short stacking energy: -350.819 Base-Backbone interact. energy: -0.185 local terms energy: -360.999259 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -75.764 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -112.209 Dist. restrs. and SS energy: -178.200 (S_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: 396 Temperature: 1.050000 Total energy: -1350.076104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.076104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.276104 (E_RNA) where: Base-Base interactions energy: -809.067 where: short stacking energy: -352.245 Base-Backbone interact. energy: -1.087 local terms energy: -367.122289 where: bonds (distance) C4'-P energy: -77.393 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -52.118 tors. eta vs tors. theta energy: -104.030 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1194.957706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.957706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.757706 (E_RNA) where: Base-Base interactions energy: -690.755 where: short stacking energy: -300.114 Base-Backbone interact. energy: -0.575 local terms energy: -325.427835 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -55.935 tors. eta vs tors. theta energy: -90.599 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1126.978399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.978399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.778399 (E_RNA) where: Base-Base interactions energy: -652.646 where: short stacking energy: -275.937 Base-Backbone interact. energy: -0.679 local terms energy: -295.453581 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -87.077 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1031.340821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.340821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.540821 (E_RNA) where: Base-Base interactions energy: -581.987 where: short stacking energy: -248.005 Base-Backbone interact. energy: -0.521 local terms energy: -276.032883 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1007.376544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.376544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.976544 (E_RNA) where: Base-Base interactions energy: -542.800 where: short stacking energy: -252.681 Base-Backbone interact. energy: 0.200 local terms energy: -288.375949 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -973.102403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.102403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.902403 (E_RNA) where: Base-Base interactions energy: -534.255 where: short stacking energy: -234.087 Base-Backbone interact. energy: 1.708 local terms energy: -262.355790 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -791.808711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.808711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.208711 (E_RNA) where: Base-Base interactions energy: -454.840 where: short stacking energy: -199.734 Base-Backbone interact. energy: -1.157 local terms energy: -215.211463 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: -120.600 (S_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: -1456.046820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.046820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.846820 (E_RNA) where: Base-Base interactions energy: -883.241 where: short stacking energy: -389.463 Base-Backbone interact. energy: -0.110 local terms energy: -394.495584 where: bonds (distance) C4'-P energy: -69.302 bonds (distance) P-C4' energy: -72.658 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -123.750 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1416.577274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.577274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.177274 (E_RNA) where: Base-Base interactions energy: -851.596 where: short stacking energy: -370.442 Base-Backbone interact. energy: -0.150 local terms energy: -388.431713 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -80.919 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -119.479 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1360.711916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.711916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.311916 (E_RNA) where: Base-Base interactions energy: -815.911 where: short stacking energy: -365.221 Base-Backbone interact. energy: -0.303 local terms energy: -368.098153 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -64.934 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -116.436 Dist. restrs. and SS energy: -176.400 (S_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: 397 Temperature: 1.050000 Total energy: -1377.909483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.909483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.909483 (E_RNA) where: Base-Base interactions energy: -826.121 where: short stacking energy: -356.819 Base-Backbone interact. energy: -1.082 local terms energy: -370.706297 where: bonds (distance) C4'-P energy: -65.524 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -79.932 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -109.116 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1203.049709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.049709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.449709 (E_RNA) where: Base-Base interactions energy: -707.802 where: short stacking energy: -312.082 Base-Backbone interact. energy: 3.326 local terms energy: -323.973454 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -67.223 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1060.072199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.072199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.072199 (E_RNA) where: Base-Base interactions energy: -582.957 where: short stacking energy: -253.791 Base-Backbone interact. energy: -0.286 local terms energy: -296.829001 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: -180.000 (S_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: 397 Temperature: 1.200000 Total energy: -1056.090427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.090427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.690427 (E_RNA) where: Base-Base interactions energy: -593.969 where: short stacking energy: -270.589 Base-Backbone interact. energy: -1.601 local terms energy: -284.120891 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1002.110216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.110216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.710216 (E_RNA) where: Base-Base interactions energy: -537.749 where: short stacking energy: -233.914 Base-Backbone interact. energy: -1.428 local terms energy: -286.532900 where: bonds (distance) C4'-P energy: -63.491 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -986.894419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.894419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.494419 (E_RNA) where: Base-Base interactions energy: -547.794 where: short stacking energy: -244.270 Base-Backbone interact. energy: 0.319 local terms energy: -263.020014 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -67.476 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -808.770714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.770714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.170714 (E_RNA) where: Base-Base interactions energy: -446.120 where: short stacking energy: -193.400 Base-Backbone interact. energy: -0.722 local terms energy: -241.329091 where: bonds (distance) C4'-P energy: -58.866 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: -120.600 (S_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: -1430.715864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.715864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.715864 (E_RNA) where: Base-Base interactions energy: -867.391 where: short stacking energy: -383.133 Base-Backbone interact. energy: -0.636 local terms energy: -382.689370 where: bonds (distance) C4'-P energy: -70.668 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -76.887 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -115.661 Dist. restrs. and SS energy: -180.000 (S_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: 398 Temperature: 0.950000 Total energy: -1407.496228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.496228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.496228 (E_RNA) where: Base-Base interactions energy: -864.268 where: short stacking energy: -366.464 Base-Backbone interact. energy: -0.851 local terms energy: -362.377640 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -114.544 Dist. restrs. and SS energy: -180.000 (S_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: 398 Temperature: 1.000000 Total energy: -1370.003621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.003621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.803621 (E_RNA) where: Base-Base interactions energy: -830.586 where: short stacking energy: -367.333 Base-Backbone interact. energy: -0.921 local terms energy: -360.296550 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -75.608 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -116.199 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1322.346070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.346070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.146070 (E_RNA) where: Base-Base interactions energy: -781.928 where: short stacking energy: -336.331 Base-Backbone interact. energy: -0.515 local terms energy: -361.703025 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -83.506 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -108.191 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1207.328868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.328868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.128868 (E_RNA) where: Base-Base interactions energy: -694.791 where: short stacking energy: -311.597 Base-Backbone interact. energy: 2.168 local terms energy: -336.506068 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -71.486 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -90.051 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1032.417767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.417767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.817767 (E_RNA) where: Base-Base interactions energy: -556.093 where: short stacking energy: -235.831 Base-Backbone interact. energy: 3.421 local terms energy: -305.146397 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -72.350 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: -174.600 (S_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: 398 Temperature: 1.200000 Total energy: -1065.114714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.114714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.914714 (E_RNA) where: Base-Base interactions energy: -614.734 where: short stacking energy: -259.784 Base-Backbone interact. energy: -1.522 local terms energy: -270.658752 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1045.291143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.291143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.091143 (E_RNA) where: Base-Base interactions energy: -586.269 where: short stacking energy: -269.607 Base-Backbone interact. energy: 0.047 local terms energy: -280.869240 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -998.879885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.879885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.879885 (E_RNA) where: Base-Base interactions energy: -561.082 where: short stacking energy: -223.583 Base-Backbone interact. energy: 0.583 local terms energy: -267.381128 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -796.776627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.776627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.576627 (E_RNA) where: Base-Base interactions energy: -464.518 where: short stacking energy: -198.950 Base-Backbone interact. energy: -0.927 local terms energy: -216.131800 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1446.733790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.733790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.733790 (E_RNA) where: Base-Base interactions energy: -877.310 where: short stacking energy: -373.583 Base-Backbone interact. energy: -0.633 local terms energy: -388.790795 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -59.647 tors. eta vs tors. theta energy: -115.356 Dist. restrs. and SS energy: -180.000 (S_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: 399 Temperature: 0.950000 Total energy: -1426.839652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.839652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.839652 (E_RNA) where: Base-Base interactions energy: -863.812 where: short stacking energy: -360.956 Base-Backbone interact. energy: -0.676 local terms energy: -382.351301 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -120.254 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1348.752813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.752813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.752813 (E_RNA) where: Base-Base interactions energy: -803.836 where: short stacking energy: -350.733 Base-Backbone interact. energy: -1.081 local terms energy: -363.836228 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -73.751 flat angles P-C4'-P energy: -59.068 tors. eta vs tors. theta energy: -109.329 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1332.823204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.823204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.623204 (E_RNA) where: Base-Base interactions energy: -775.993 where: short stacking energy: -336.046 Base-Backbone interact. energy: -0.646 local terms energy: -377.984209 where: bonds (distance) C4'-P energy: -75.919 bonds (distance) P-C4' energy: -65.484 flat angles C4'-P-C4' energy: -79.276 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -103.463 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1204.404426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.404426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.404426 (E_RNA) where: Base-Base interactions energy: -697.488 where: short stacking energy: -304.699 Base-Backbone interact. energy: -0.031 local terms energy: -326.885870 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -71.918 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -87.428 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1101.269082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.269082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.069082 (E_RNA) where: Base-Base interactions energy: -620.331 where: short stacking energy: -256.638 Base-Backbone interact. energy: -0.394 local terms energy: -302.344284 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1001.642003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.642003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.242003 (E_RNA) where: Base-Base interactions energy: -547.657 where: short stacking energy: -228.150 Base-Backbone interact. energy: 1.506 local terms energy: -279.090443 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1023.370900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.370900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.970900 (E_RNA) where: Base-Base interactions energy: -583.289 where: short stacking energy: -245.822 Base-Backbone interact. energy: -0.962 local terms energy: -262.720250 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -968.317155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.317155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.917155 (E_RNA) where: Base-Base interactions energy: -528.793 where: short stacking energy: -209.992 Base-Backbone interact. energy: -0.792 local terms energy: -262.331980 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -62.973 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -821.991582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.991582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.991582 (E_RNA) where: Base-Base interactions energy: -464.110 where: short stacking energy: -197.760 Base-Backbone interact. energy: 1.701 local terms energy: -242.581886 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1455.028858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.028858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.028858 (E_RNA) where: Base-Base interactions energy: -886.337 where: short stacking energy: -380.390 Base-Backbone interact. energy: -0.162 local terms energy: -388.530069 where: bonds (distance) C4'-P energy: -71.089 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -79.068 flat angles P-C4'-P energy: -54.869 tors. eta vs tors. theta energy: -120.383 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1437.291029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.291029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.091029 (E_RNA) where: Base-Base interactions energy: -872.280 where: short stacking energy: -378.911 Base-Backbone interact. energy: -0.937 local terms energy: -385.873752 where: bonds (distance) C4'-P energy: -64.938 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -78.385 flat angles P-C4'-P energy: -48.805 tors. eta vs tors. theta energy: -124.754 Dist. restrs. and SS energy: -178.200 (S_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: 400 Temperature: 1.000000 Total energy: -1357.550899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.550899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.150899 (E_RNA) where: Base-Base interactions energy: -805.845 where: short stacking energy: -356.766 Base-Backbone interact. energy: -0.021 local terms energy: -375.284627 where: bonds (distance) C4'-P energy: -68.141 bonds (distance) P-C4' energy: -67.667 flat angles C4'-P-C4' energy: -80.573 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -108.616 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1318.509702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.509702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.109702 (E_RNA) where: Base-Base interactions energy: -788.051 where: short stacking energy: -348.421 Base-Backbone interact. energy: 0.007 local terms energy: -354.065883 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -69.098 flat angles C4'-P-C4' energy: -68.706 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1195.926748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.926748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.526748 (E_RNA) where: Base-Base interactions energy: -711.873 where: short stacking energy: -307.168 Base-Backbone interact. energy: 1.126 local terms energy: -308.779865 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -90.247 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1122.684386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.684386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.284386 (E_RNA) where: Base-Base interactions energy: -657.056 where: short stacking energy: -272.269 Base-Backbone interact. energy: -0.824 local terms energy: -288.404647 where: bonds (distance) C4'-P energy: -63.537 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1018.038974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.038974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.638974 (E_RNA) where: Base-Base interactions energy: -577.072 where: short stacking energy: -251.289 Base-Backbone interact. energy: 0.403 local terms energy: -264.970008 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: -176.400 (S_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: 400 Temperature: 1.250000 Total energy: -1014.980335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.980335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.980335 (E_RNA) where: Base-Base interactions energy: -547.601 where: short stacking energy: -247.175 Base-Backbone interact. energy: 0.600 local terms energy: -287.979324 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -991.565010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.565010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.165010 (E_RNA) where: Base-Base interactions energy: -539.331 where: short stacking energy: -241.689 Base-Backbone interact. energy: -0.221 local terms energy: -284.612933 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -66.299 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -805.301300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.301300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.901300 (E_RNA) where: Base-Base interactions energy: -448.229 where: short stacking energy: -200.902 Base-Backbone interact. energy: -1.968 local terms energy: -241.703432 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1457.477743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.477743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.477743 (E_RNA) where: Base-Base interactions energy: -887.772 where: short stacking energy: -386.177 Base-Backbone interact. energy: -0.947 local terms energy: -388.759168 where: bonds (distance) C4'-P energy: -66.776 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -80.852 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -121.665 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1428.237163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.237163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.237163 (E_RNA) where: Base-Base interactions energy: -877.275 where: short stacking energy: -374.906 Base-Backbone interact. energy: -0.881 local terms energy: -370.081214 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -117.714 Dist. restrs. and SS energy: -180.000 (S_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: 401 Temperature: 1.000000 Total energy: -1360.646508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.646508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.446508 (E_RNA) where: Base-Base interactions energy: -810.005 where: short stacking energy: -354.364 Base-Backbone interact. energy: -0.831 local terms energy: -371.611145 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -65.910 flat angles C4'-P-C4' energy: -78.806 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -110.413 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1216.852560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.852560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.852560 (E_RNA) where: Base-Base interactions energy: -698.431 where: short stacking energy: -302.277 Base-Backbone interact. energy: -1.354 local terms energy: -337.067682 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -66.593 flat angles P-C4'-P energy: -54.454 tors. eta vs tors. theta energy: -91.198 Dist. restrs. and SS energy: -180.000 (S_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: 401 Temperature: 1.100000 Total energy: -1288.449910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.449910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.249910 (E_RNA) where: Base-Base interactions energy: -765.059 where: short stacking energy: -338.976 Base-Backbone interact. energy: -0.276 local terms energy: -344.915063 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -108.480 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1108.619205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.619205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.819205 (E_RNA) where: Base-Base interactions energy: -626.397 where: short stacking energy: -260.038 Base-Backbone interact. energy: -0.788 local terms energy: -308.634500 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -65.720 flat angles P-C4'-P energy: -53.252 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1031.041300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.041300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.041300 (E_RNA) where: Base-Base interactions energy: -568.554 where: short stacking energy: -260.294 Base-Backbone interact. energy: -3.028 local terms energy: -288.459639 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: -171.000 (S_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: 401 Temperature: 1.250000 Total energy: -1039.968548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.968548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.368548 (E_RNA) where: Base-Base interactions energy: -572.611 where: short stacking energy: -258.648 Base-Backbone interact. energy: -0.181 local terms energy: -292.576688 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -69.522 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -981.088902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.088902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.088902 (E_RNA) where: Base-Base interactions energy: -533.338 where: short stacking energy: -235.327 Base-Backbone interact. energy: -0.706 local terms energy: -267.044800 where: bonds (distance) C4'-P energy: -67.201 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -827.036000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.036000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.836000 (E_RNA) where: Base-Base interactions energy: -470.954 where: short stacking energy: -195.021 Base-Backbone interact. energy: -1.176 local terms energy: -230.705578 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1456.415064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.415064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.215064 (E_RNA) where: Base-Base interactions energy: -881.828 where: short stacking energy: -385.454 Base-Backbone interact. energy: -1.199 local terms energy: -395.187457 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -60.510 tors. eta vs tors. theta energy: -124.046 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1428.387135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.387135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.387135 (E_RNA) where: Base-Base interactions energy: -877.464 where: short stacking energy: -386.740 Base-Backbone interact. energy: -0.203 local terms energy: -370.720526 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -117.508 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1345.900426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.900426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.900426 (E_RNA) where: Base-Base interactions energy: -805.928 where: short stacking energy: -357.496 Base-Backbone interact. energy: -1.133 local terms energy: -358.839645 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -70.662 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -109.364 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1228.632625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.632625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.832625 (E_RNA) where: Base-Base interactions energy: -715.401 where: short stacking energy: -311.696 Base-Backbone interact. energy: -1.594 local terms energy: -338.837782 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -95.281 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1293.902373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.902373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.302373 (E_RNA) where: Base-Base interactions energy: -779.186 where: short stacking energy: -336.812 Base-Backbone interact. energy: 0.396 local terms energy: -340.511815 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -105.220 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1109.936883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.936883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.736883 (E_RNA) where: Base-Base interactions energy: -613.802 where: short stacking energy: -259.007 Base-Backbone interact. energy: 4.724 local terms energy: -322.659163 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -71.412 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -992.159006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.159006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.759006 (E_RNA) where: Base-Base interactions energy: -539.959 where: short stacking energy: -235.240 Base-Backbone interact. energy: -0.018 local terms energy: -275.782424 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -67.388 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -56.019 Dist. restrs. and SS energy: -176.400 (S_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: 402 Temperature: 1.250000 Total energy: -1031.046531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.046531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.646531 (E_RNA) where: Base-Base interactions energy: -561.785 where: short stacking energy: -241.504 Base-Backbone interact. energy: -0.128 local terms energy: -292.733602 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -990.260352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.260352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.860352 (E_RNA) where: Base-Base interactions energy: -538.726 where: short stacking energy: -237.087 Base-Backbone interact. energy: -0.626 local terms energy: -274.508166 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -765.024262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.024262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.224262 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -162.432 Base-Backbone interact. energy: 1.520 local terms energy: -236.447144 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: -118.800 (S_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: -1443.306533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.306533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.106533 (E_RNA) where: Base-Base interactions energy: -862.829 where: short stacking energy: -375.837 Base-Backbone interact. energy: -0.550 local terms energy: -401.726730 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -124.096 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1397.780912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.780912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.380912 (E_RNA) where: Base-Base interactions energy: -854.486 where: short stacking energy: -362.203 Base-Backbone interact. energy: 0.076 local terms energy: -366.971065 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -75.827 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -111.814 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1391.887170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.887170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.687170 (E_RNA) where: Base-Base interactions energy: -836.435 where: short stacking energy: -357.307 Base-Backbone interact. energy: -1.504 local terms energy: -375.747640 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -118.800 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1308.390611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.390611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.390611 (E_RNA) where: Base-Base interactions energy: -770.304 where: short stacking energy: -329.729 Base-Backbone interact. energy: -0.049 local terms energy: -358.037632 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -76.764 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -99.379 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1205.649067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.649067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.649067 (E_RNA) where: Base-Base interactions energy: -724.642 where: short stacking energy: -312.482 Base-Backbone interact. energy: -0.163 local terms energy: -300.844537 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -78.717 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1118.199199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.199199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.799199 (E_RNA) where: Base-Base interactions energy: -643.718 where: short stacking energy: -260.231 Base-Backbone interact. energy: -3.611 local terms energy: -294.470639 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1034.030029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.030029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.030029 (E_RNA) where: Base-Base interactions energy: -595.947 where: short stacking energy: -271.104 Base-Backbone interact. energy: -0.423 local terms energy: -257.660089 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1016.844099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.844099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.244099 (E_RNA) where: Base-Base interactions energy: -555.456 where: short stacking energy: -243.036 Base-Backbone interact. energy: 0.485 local terms energy: -287.272997 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -977.847195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.847195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.247195 (E_RNA) where: Base-Base interactions energy: -544.191 where: short stacking energy: -249.179 Base-Backbone interact. energy: 1.413 local terms energy: -260.468904 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -771.781537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.781537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.381537 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -193.208 Base-Backbone interact. energy: -1.723 local terms energy: -226.274810 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: -122.400 (S_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: -1436.757934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.757934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.757934 (E_RNA) where: Base-Base interactions energy: -866.955 where: short stacking energy: -390.331 Base-Backbone interact. energy: -0.233 local terms energy: -389.569937 where: bonds (distance) C4'-P energy: -75.538 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -76.970 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -117.509 Dist. restrs. and SS energy: -180.000 (S_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: 404 Temperature: 0.950000 Total energy: -1400.822025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.822025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.222025 (E_RNA) where: Base-Base interactions energy: -844.433 where: short stacking energy: -375.836 Base-Backbone interact. energy: -0.566 local terms energy: -381.222862 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -81.703 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -118.806 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1393.190455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.190455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.190455 (E_RNA) where: Base-Base interactions energy: -847.672 where: short stacking energy: -371.695 Base-Backbone interact. energy: -0.349 local terms energy: -365.169060 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1326.848021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.848021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.848021 (E_RNA) where: Base-Base interactions energy: -783.173 where: short stacking energy: -328.226 Base-Backbone interact. energy: 0.039 local terms energy: -363.713530 where: bonds (distance) C4'-P energy: -63.673 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -73.991 flat angles P-C4'-P energy: -56.336 tors. eta vs tors. theta energy: -103.721 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1202.833106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.833106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.833106 (E_RNA) where: Base-Base interactions energy: -712.170 where: short stacking energy: -312.686 Base-Backbone interact. energy: -0.587 local terms energy: -310.076260 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -91.290 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1079.356826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.356826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.356826 (E_RNA) where: Base-Base interactions energy: -611.535 where: short stacking energy: -269.931 Base-Backbone interact. energy: -1.063 local terms energy: -286.758873 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -64.529 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1019.639194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.639194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.239194 (E_RNA) where: Base-Base interactions energy: -558.909 where: short stacking energy: -242.032 Base-Backbone interact. energy: -0.631 local terms energy: -283.699433 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -71.621 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1008.440274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.440274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.040274 (E_RNA) where: Base-Base interactions energy: -564.139 where: short stacking energy: -239.710 Base-Backbone interact. energy: 0.679 local terms energy: -268.580490 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -59.256 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -969.207983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.207983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.807983 (E_RNA) where: Base-Base interactions energy: -528.099 where: short stacking energy: -224.573 Base-Backbone interact. energy: -1.151 local terms energy: -263.557751 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -785.430956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.230956 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -173.959 Base-Backbone interact. energy: -2.464 local terms energy: -235.214113 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1436.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.047498 (E_RNA) where: Base-Base interactions energy: -879.077 where: short stacking energy: -388.795 Base-Backbone interact. energy: -0.204 local terms energy: -376.766629 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -78.592 flat angles P-C4'-P energy: -62.574 tors. eta vs tors. theta energy: -119.982 Dist. restrs. and SS energy: -180.000 (S_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: 405 Temperature: 0.950000 Total energy: -1414.686105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.686105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.486105 (E_RNA) where: Base-Base interactions energy: -854.856 where: short stacking energy: -382.971 Base-Backbone interact. energy: -0.423 local terms energy: -381.206708 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -79.018 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -116.640 Dist. restrs. and SS energy: -178.200 (S_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: 405 Temperature: 1.000000 Total energy: -1360.310497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.310497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.110497 (E_RNA) where: Base-Base interactions energy: -814.234 where: short stacking energy: -347.578 Base-Backbone interact. energy: 0.883 local terms energy: -368.759316 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -81.912 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -115.444 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1322.722587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.722587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.722587 (E_RNA) where: Base-Base interactions energy: -780.162 where: short stacking energy: -338.678 Base-Backbone interact. energy: 1.000 local terms energy: -363.560334 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -69.574 flat angles C4'-P-C4' energy: -71.818 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -105.896 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1159.710350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.710350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.710350 (E_RNA) where: Base-Base interactions energy: -674.454 where: short stacking energy: -292.977 Base-Backbone interact. energy: -0.400 local terms energy: -304.856734 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1056.988899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.988899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.788899 (E_RNA) where: Base-Base interactions energy: -580.786 where: short stacking energy: -270.285 Base-Backbone interact. energy: -1.416 local terms energy: -296.586470 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1082.583207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.583207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.383207 (E_RNA) where: Base-Base interactions energy: -619.328 where: short stacking energy: -272.509 Base-Backbone interact. energy: -0.841 local terms energy: -293.214449 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -74.224 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1011.753075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.753075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.553075 (E_RNA) where: Base-Base interactions energy: -556.942 where: short stacking energy: -241.316 Base-Backbone interact. energy: -1.423 local terms energy: -275.188329 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -995.634054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.634054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.034054 (E_RNA) where: Base-Base interactions energy: -547.666 where: short stacking energy: -228.316 Base-Backbone interact. energy: -0.650 local terms energy: -272.717651 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -782.938347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.938347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.938347 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -187.043 Base-Backbone interact. energy: -1.614 local terms energy: -227.025578 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: -117.000 (S_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: 406 Temperature: 0.900000 Total energy: -1437.961286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.961286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.761286 (E_RNA) where: Base-Base interactions energy: -872.120 where: short stacking energy: -378.495 Base-Backbone interact. energy: -0.569 local terms energy: -387.072650 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -78.633 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -124.575 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1398.462574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.462574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.862574 (E_RNA) where: Base-Base interactions energy: -848.278 where: short stacking energy: -355.044 Base-Backbone interact. energy: -1.546 local terms energy: -374.038651 where: bonds (distance) C4'-P energy: -68.166 bonds (distance) P-C4' energy: -64.783 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -58.436 tors. eta vs tors. theta energy: -110.339 Dist. restrs. and SS energy: -174.600 (S_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: 406 Temperature: 1.000000 Total energy: -1356.120953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.120953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.120953 (E_RNA) where: Base-Base interactions energy: -820.002 where: short stacking energy: -364.426 Base-Backbone interact. energy: 0.536 local terms energy: -356.655267 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -109.020 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1311.125456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.125456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.925456 (E_RNA) where: Base-Base interactions energy: -787.862 where: short stacking energy: -347.082 Base-Backbone interact. energy: 1.111 local terms energy: -346.173952 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -105.070 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1151.436593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.436593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.636593 (E_RNA) where: Base-Base interactions energy: -683.812 where: short stacking energy: -297.240 Base-Backbone interact. energy: -1.632 local terms energy: -293.192608 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1035.861688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.861688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.661688 (E_RNA) where: Base-Base interactions energy: -581.100 where: short stacking energy: -262.994 Base-Backbone interact. energy: -0.709 local terms energy: -275.852749 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1111.616222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.616222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.416222 (E_RNA) where: Base-Base interactions energy: -635.344 where: short stacking energy: -256.116 Base-Backbone interact. energy: 0.184 local terms energy: -298.256607 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -68.990 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -72.832 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -994.362021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.362021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.362021 (E_RNA) where: Base-Base interactions energy: -546.675 where: short stacking energy: -240.512 Base-Backbone interact. energy: 0.891 local terms energy: -268.578665 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -66.858 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -975.814314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.814314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.214314 (E_RNA) where: Base-Base interactions energy: -534.689 where: short stacking energy: -220.920 Base-Backbone interact. energy: 0.411 local terms energy: -266.935975 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -789.865229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.865229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.465229 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -190.939 Base-Backbone interact. energy: 2.826 local terms energy: -228.560917 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: -122.400 (S_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: 407 Temperature: 0.900000 Total energy: -1444.685518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.685518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.485518 (E_RNA) where: Base-Base interactions energy: -866.606 where: short stacking energy: -391.237 Base-Backbone interact. energy: -0.158 local terms energy: -399.721206 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -81.777 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -123.052 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1403.631251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.631251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.631251 (E_RNA) where: Base-Base interactions energy: -850.845 where: short stacking energy: -365.417 Base-Backbone interact. energy: -0.613 local terms energy: -372.172828 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -73.853 flat angles P-C4'-P energy: -60.531 tors. eta vs tors. theta energy: -114.805 Dist. restrs. and SS energy: -180.000 (S_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: 407 Temperature: 1.000000 Total energy: -1353.322857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.322857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.322857 (E_RNA) where: Base-Base interactions energy: -821.038 where: short stacking energy: -349.011 Base-Backbone interact. energy: -0.426 local terms energy: -351.859080 where: bonds (distance) C4'-P energy: -63.638 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -108.303 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1308.900928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.900928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.700928 (E_RNA) where: Base-Base interactions energy: -782.366 where: short stacking energy: -343.044 Base-Backbone interact. energy: -0.103 local terms energy: -348.231778 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -76.093 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -104.718 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1163.400388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.400388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.400388 (E_RNA) where: Base-Base interactions energy: -676.181 where: short stacking energy: -298.587 Base-Backbone interact. energy: -1.041 local terms energy: -306.177990 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -68.028 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -86.165 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1153.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.597956 (E_RNA) where: Base-Base interactions energy: -662.135 where: short stacking energy: -291.606 Base-Backbone interact. energy: -1.099 local terms energy: -312.363711 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -71.477 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -79.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1030.589669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.589669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.389669 (E_RNA) where: Base-Base interactions energy: -577.270 where: short stacking energy: -237.882 Base-Backbone interact. energy: -0.810 local terms energy: -274.310005 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -68.166 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1006.983604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.983604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.983604 (E_RNA) where: Base-Base interactions energy: -566.806 where: short stacking energy: -239.445 Base-Backbone interact. energy: -0.467 local terms energy: -259.710971 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -993.741062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.741062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.141062 (E_RNA) where: Base-Base interactions energy: -529.044 where: short stacking energy: -222.842 Base-Backbone interact. energy: 0.193 local terms energy: -290.289816 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -793.674762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.674762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.074762 (E_RNA) where: Base-Base interactions energy: -454.676 where: short stacking energy: -181.933 Base-Backbone interact. energy: 1.633 local terms energy: -220.031531 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1431.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.851338 (E_RNA) where: Base-Base interactions energy: -855.506 where: short stacking energy: -373.400 Base-Backbone interact. energy: -0.404 local terms energy: -396.941140 where: bonds (distance) C4'-P energy: -70.200 bonds (distance) P-C4' energy: -76.946 flat angles C4'-P-C4' energy: -82.509 flat angles P-C4'-P energy: -54.155 tors. eta vs tors. theta energy: -113.132 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1433.722364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.722364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.322364 (E_RNA) where: Base-Base interactions energy: -867.546 where: short stacking energy: -381.412 Base-Backbone interact. energy: -0.728 local terms energy: -389.047782 where: bonds (distance) C4'-P energy: -65.392 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -60.456 tors. eta vs tors. theta energy: -126.111 Dist. restrs. and SS energy: -176.400 (S_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: 408 Temperature: 1.000000 Total energy: -1347.242048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.242048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.242048 (E_RNA) where: Base-Base interactions energy: -824.485 where: short stacking energy: -364.374 Base-Backbone interact. energy: -0.240 local terms energy: -342.517301 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -77.903 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -106.219 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1282.816008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.816008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.616008 (E_RNA) where: Base-Base interactions energy: -787.403 where: short stacking energy: -340.773 Base-Backbone interact. energy: 0.141 local terms energy: -317.354159 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -97.127 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1155.359911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.359911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.959911 (E_RNA) where: Base-Base interactions energy: -658.394 where: short stacking energy: -284.112 Base-Backbone interact. energy: -0.787 local terms energy: -319.778853 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1147.248613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.248613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.048613 (E_RNA) where: Base-Base interactions energy: -660.815 where: short stacking energy: -276.872 Base-Backbone interact. energy: 0.356 local terms energy: -308.589092 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -76.534 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1020.818011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.818011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.618011 (E_RNA) where: Base-Base interactions energy: -555.919 where: short stacking energy: -234.581 Base-Backbone interact. energy: 3.827 local terms energy: -290.525174 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -997.147617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.147617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.747617 (E_RNA) where: Base-Base interactions energy: -537.632 where: short stacking energy: -229.669 Base-Backbone interact. energy: 1.810 local terms energy: -284.925199 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -969.825116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.825116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.425116 (E_RNA) where: Base-Base interactions energy: -518.413 where: short stacking energy: -231.591 Base-Backbone interact. energy: -1.876 local terms energy: -273.136393 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -801.477463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.477463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.277463 (E_RNA) where: Base-Base interactions energy: -447.034 where: short stacking energy: -178.878 Base-Backbone interact. energy: 1.545 local terms energy: -240.788340 where: bonds (distance) C4'-P energy: -64.979 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1428.482021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.482021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.482021 (E_RNA) where: Base-Base interactions energy: -861.691 where: short stacking energy: -362.439 Base-Backbone interact. energy: 0.760 local terms energy: -387.551209 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -68.137 flat angles C4'-P-C4' energy: -81.009 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -114.869 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1428.304730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.304730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.904730 (E_RNA) where: Base-Base interactions energy: -862.481 where: short stacking energy: -379.584 Base-Backbone interact. energy: -0.287 local terms energy: -389.136731 where: bonds (distance) C4'-P energy: -70.329 bonds (distance) P-C4' energy: -69.975 flat angles C4'-P-C4' energy: -77.487 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -117.288 Dist. restrs. and SS energy: -176.400 (S_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: 409 Temperature: 1.000000 Total energy: -1354.065547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.065547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.065547 (E_RNA) where: Base-Base interactions energy: -816.202 where: short stacking energy: -351.427 Base-Backbone interact. energy: -0.281 local terms energy: -357.582880 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -63.888 flat angles C4'-P-C4' energy: -71.303 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -108.211 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1307.171413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.171413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.571413 (E_RNA) where: Base-Base interactions energy: -783.882 where: short stacking energy: -338.960 Base-Backbone interact. energy: 0.461 local terms energy: -349.150089 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -70.495 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -102.969 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1156.628750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.628750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.028750 (E_RNA) where: Base-Base interactions energy: -673.683 where: short stacking energy: -278.818 Base-Backbone interact. energy: -0.275 local terms energy: -308.070984 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -64.788 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -80.485 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1160.527430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.527430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.927430 (E_RNA) where: Base-Base interactions energy: -676.610 where: short stacking energy: -293.426 Base-Backbone interact. energy: 1.251 local terms energy: -310.568306 where: bonds (distance) C4'-P energy: -68.421 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -73.450 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -82.237 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1030.831452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.831452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.231452 (E_RNA) where: Base-Base interactions energy: -562.481 where: short stacking energy: -258.003 Base-Backbone interact. energy: -1.483 local terms energy: -292.266824 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1018.375344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.375344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.175344 (E_RNA) where: Base-Base interactions energy: -573.234 where: short stacking energy: -252.466 Base-Backbone interact. energy: 0.541 local terms energy: -267.482615 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -70.946 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -996.982487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.982487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.782487 (E_RNA) where: Base-Base interactions energy: -550.306 where: short stacking energy: -241.310 Base-Backbone interact. energy: -0.702 local terms energy: -267.774599 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -782.646567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.646567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.046567 (E_RNA) where: Base-Base interactions energy: -442.442 where: short stacking energy: -192.528 Base-Backbone interact. energy: -0.382 local terms energy: -219.222881 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1431.380512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.380512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.380512 (E_RNA) where: Base-Base interactions energy: -860.059 where: short stacking energy: -365.272 Base-Backbone interact. energy: 0.317 local terms energy: -391.638114 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -78.502 flat angles P-C4'-P energy: -58.769 tors. eta vs tors. theta energy: -117.839 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1430.707949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.707949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.707949 (E_RNA) where: Base-Base interactions energy: -872.697 where: short stacking energy: -380.708 Base-Backbone interact. energy: 0.817 local terms energy: -378.827959 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -60.751 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -118.917 Dist. restrs. and SS energy: -180.000 (S_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: 410 Temperature: 1.000000 Total energy: -1356.522121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.522121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.122121 (E_RNA) where: Base-Base interactions energy: -835.573 where: short stacking energy: -373.962 Base-Backbone interact. energy: -0.342 local terms energy: -344.207029 where: bonds (distance) C4'-P energy: -64.293 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -71.112 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -111.682 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1301.253553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.253553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.253553 (E_RNA) where: Base-Base interactions energy: -774.781 where: short stacking energy: -327.653 Base-Backbone interact. energy: -1.116 local terms energy: -345.357184 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -99.803 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1130.910444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.910444 (E_RNA) where: Base-Base interactions energy: -645.895 where: short stacking energy: -285.286 Base-Backbone interact. energy: -1.881 local terms energy: -303.134492 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -71.792 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1145.148017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.148017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.948017 (E_RNA) where: Base-Base interactions energy: -655.061 where: short stacking energy: -280.579 Base-Backbone interact. energy: -0.739 local terms energy: -311.148694 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -77.269 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1044.998029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.998029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.798029 (E_RNA) where: Base-Base interactions energy: -579.378 where: short stacking energy: -261.848 Base-Backbone interact. energy: -1.280 local terms energy: -286.139824 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -46.615 tors. eta vs tors. theta energy: -62.208 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1050.508988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.508988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.508988 (E_RNA) where: Base-Base interactions energy: -581.002 where: short stacking energy: -255.271 Base-Backbone interact. energy: 1.696 local terms energy: -291.202966 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1000.587110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.587110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.587110 (E_RNA) where: Base-Base interactions energy: -547.038 where: short stacking energy: -241.932 Base-Backbone interact. energy: 3.020 local terms energy: -285.569351 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -780.504476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.504476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.704476 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -189.052 Base-Backbone interact. energy: 2.100 local terms energy: -247.877817 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1439.915093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.915093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.915093 (E_RNA) where: Base-Base interactions energy: -872.498 where: short stacking energy: -376.585 Base-Backbone interact. energy: -0.395 local terms energy: -387.021615 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -80.835 flat angles P-C4'-P energy: -56.732 tors. eta vs tors. theta energy: -118.893 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1421.240290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.240290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.240290 (E_RNA) where: Base-Base interactions energy: -859.956 where: short stacking energy: -371.089 Base-Backbone interact. energy: -0.514 local terms energy: -380.770423 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -55.580 tors. eta vs tors. theta energy: -120.393 Dist. restrs. and SS energy: -180.000 (S_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: 411 Temperature: 1.000000 Total energy: -1369.569265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.569265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.369265 (E_RNA) where: Base-Base interactions energy: -822.398 where: short stacking energy: -351.111 Base-Backbone interact. energy: -0.161 local terms energy: -368.810291 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -83.871 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -115.889 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1287.494931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.494931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.294931 (E_RNA) where: Base-Base interactions energy: -766.026 where: short stacking energy: -329.437 Base-Backbone interact. energy: -0.479 local terms energy: -342.789953 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -96.118 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1165.665080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.665080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.865080 (E_RNA) where: Base-Base interactions energy: -672.079 where: short stacking energy: -293.354 Base-Backbone interact. energy: -0.698 local terms energy: -320.088004 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1160.068230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.068230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.068230 (E_RNA) where: Base-Base interactions energy: -647.404 where: short stacking energy: -288.366 Base-Backbone interact. energy: -0.420 local terms energy: -332.244133 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -81.233 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1039.294990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.294990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.694990 (E_RNA) where: Base-Base interactions energy: -582.359 where: short stacking energy: -253.601 Base-Backbone interact. energy: 1.405 local terms energy: -283.740689 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1042.894757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.894757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.494757 (E_RNA) where: Base-Base interactions energy: -598.658 where: short stacking energy: -253.765 Base-Backbone interact. energy: -0.357 local terms energy: -267.479765 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -998.822265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.822265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.422265 (E_RNA) where: Base-Base interactions energy: -550.262 where: short stacking energy: -236.621 Base-Backbone interact. energy: 1.569 local terms energy: -273.729357 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -786.480537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.480537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.080537 (E_RNA) where: Base-Base interactions energy: -452.316 where: short stacking energy: -198.247 Base-Backbone interact. energy: 0.758 local terms energy: -212.522586 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1442.761981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.761981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.761981 (E_RNA) where: Base-Base interactions energy: -882.896 where: short stacking energy: -382.438 Base-Backbone interact. energy: -0.238 local terms energy: -379.628001 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -72.266 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -55.851 tors. eta vs tors. theta energy: -122.282 Dist. restrs. and SS energy: -180.000 (S_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: 412 Temperature: 0.950000 Total energy: -1419.707605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.707605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.507605 (E_RNA) where: Base-Base interactions energy: -856.922 where: short stacking energy: -375.130 Base-Backbone interact. energy: -0.422 local terms energy: -384.163989 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -72.173 flat angles C4'-P-C4' energy: -77.037 flat angles P-C4'-P energy: -53.996 tors. eta vs tors. theta energy: -120.670 Dist. restrs. and SS energy: -178.200 (S_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: 412 Temperature: 1.000000 Total energy: -1330.479543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.479543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.279543 (E_RNA) where: Base-Base interactions energy: -795.664 where: short stacking energy: -348.650 Base-Backbone interact. energy: -0.449 local terms energy: -356.166239 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -60.519 tors. eta vs tors. theta energy: -105.693 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1266.456426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.456426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.256426 (E_RNA) where: Base-Base interactions energy: -764.094 where: short stacking energy: -311.733 Base-Backbone interact. energy: -1.510 local terms energy: -322.652174 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -72.792 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -86.610 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1160.320529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.320529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.120529 (E_RNA) where: Base-Base interactions energy: -662.297 where: short stacking energy: -285.348 Base-Backbone interact. energy: -0.426 local terms energy: -319.397692 where: bonds (distance) C4'-P energy: -70.579 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1124.811415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.811415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.611415 (E_RNA) where: Base-Base interactions energy: -627.363 where: short stacking energy: -260.719 Base-Backbone interact. energy: -1.078 local terms energy: -318.171286 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -77.945 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -74.619 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1020.222468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.222468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.222468 (E_RNA) where: Base-Base interactions energy: -555.243 where: short stacking energy: -237.409 Base-Backbone interact. energy: -0.737 local terms energy: -284.242195 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -992.239276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.239276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.239276 (E_RNA) where: Base-Base interactions energy: -552.525 where: short stacking energy: -233.349 Base-Backbone interact. energy: 3.096 local terms energy: -262.810592 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -995.379853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.379853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.179853 (E_RNA) where: Base-Base interactions energy: -539.800 where: short stacking energy: -239.260 Base-Backbone interact. energy: 3.085 local terms energy: -280.464558 where: bonds (distance) C4'-P energy: -67.116 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -812.360053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.360053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.560053 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -172.015 Base-Backbone interact. energy: -2.005 local terms energy: -256.057337 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1450.052238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.052238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.852238 (E_RNA) where: Base-Base interactions energy: -881.863 where: short stacking energy: -384.100 Base-Backbone interact. energy: -0.469 local terms energy: -389.519929 where: bonds (distance) C4'-P energy: -70.082 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -71.541 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -124.210 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1394.200581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.200581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.200581 (E_RNA) where: Base-Base interactions energy: -843.282 where: short stacking energy: -352.889 Base-Backbone interact. energy: -1.151 local terms energy: -369.767837 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -111.800 Dist. restrs. and SS energy: -180.000 (S_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: 413 Temperature: 1.000000 Total energy: -1322.327196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.327196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.127196 (E_RNA) where: Base-Base interactions energy: -766.345 where: short stacking energy: -332.675 Base-Backbone interact. energy: -1.003 local terms energy: -376.779286 where: bonds (distance) C4'-P energy: -72.932 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -62.968 tors. eta vs tors. theta energy: -102.828 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1320.841484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.841484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.441484 (E_RNA) where: Base-Base interactions energy: -807.204 where: short stacking energy: -346.705 Base-Backbone interact. energy: -0.898 local terms energy: -336.339744 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -102.056 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1157.500675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.500675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.300675 (E_RNA) where: Base-Base interactions energy: -656.575 where: short stacking energy: -303.561 Base-Backbone interact. energy: -0.503 local terms energy: -322.222928 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -87.362 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1119.617587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.617587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.217587 (E_RNA) where: Base-Base interactions energy: -662.354 where: short stacking energy: -289.749 Base-Backbone interact. energy: 0.300 local terms energy: -281.163063 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -70.951 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1043.717380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.717380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.717380 (E_RNA) where: Base-Base interactions energy: -585.955 where: short stacking energy: -263.404 Base-Backbone interact. energy: 1.776 local terms energy: -279.538901 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1003.076469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.076469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.476469 (E_RNA) where: Base-Base interactions energy: -536.442 where: short stacking energy: -227.590 Base-Backbone interact. energy: 1.977 local terms energy: -294.011182 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -975.240780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.240780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240780 (E_RNA) where: Base-Base interactions energy: -557.985 where: short stacking energy: -248.780 Base-Backbone interact. energy: 0.059 local terms energy: -237.315274 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -793.777987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.777987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.777987 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -203.782 Base-Backbone interact. energy: -0.761 local terms energy: -245.632879 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1438.541331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.541331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.541331 (E_RNA) where: Base-Base interactions energy: -879.551 where: short stacking energy: -372.445 Base-Backbone interact. energy: -0.532 local terms energy: -378.457765 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -77.473 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -119.749 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1414.398163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.398163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.998163 (E_RNA) where: Base-Base interactions energy: -853.146 where: short stacking energy: -372.037 Base-Backbone interact. energy: -0.115 local terms energy: -384.736786 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -118.738 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1337.429281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.429281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.229281 (E_RNA) where: Base-Base interactions energy: -801.734 where: short stacking energy: -340.288 Base-Backbone interact. energy: -0.554 local terms energy: -356.941100 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -76.608 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -113.006 Dist. restrs. and SS energy: -178.200 (S_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: 414 Temperature: 1.050000 Total energy: -1315.829028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.829028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.229028 (E_RNA) where: Base-Base interactions energy: -782.828 where: short stacking energy: -352.629 Base-Backbone interact. energy: -1.067 local terms energy: -357.334406 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -113.491 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1166.120562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.120562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.520562 (E_RNA) where: Base-Base interactions energy: -665.433 where: short stacking energy: -292.540 Base-Backbone interact. energy: -0.618 local terms energy: -325.469695 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -69.260 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -82.730 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1104.593632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.593632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.993632 (E_RNA) where: Base-Base interactions energy: -628.805 where: short stacking energy: -264.497 Base-Backbone interact. energy: -0.818 local terms energy: -300.371493 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -73.688 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -79.198 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1039.724007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.724007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.324007 (E_RNA) where: Base-Base interactions energy: -577.618 where: short stacking energy: -256.589 Base-Backbone interact. energy: 5.141 local terms energy: -290.846876 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -73.785 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -997.230586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.230586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.230586 (E_RNA) where: Base-Base interactions energy: -556.364 where: short stacking energy: -239.848 Base-Backbone interact. energy: -0.446 local terms energy: -260.420067 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -974.119192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.119192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.919192 (E_RNA) where: Base-Base interactions energy: -515.504 where: short stacking energy: -214.806 Base-Backbone interact. energy: -1.256 local terms energy: -279.159679 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -768.796306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.796306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.596306 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -171.596 Base-Backbone interact. energy: -1.317 local terms energy: -218.269547 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1447.260657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.260657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.860657 (E_RNA) where: Base-Base interactions energy: -881.404 where: short stacking energy: -375.479 Base-Backbone interact. energy: -0.895 local terms energy: -388.561356 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -74.697 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -118.188 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1405.921620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.921620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.921620 (E_RNA) where: Base-Base interactions energy: -845.668 where: short stacking energy: -359.252 Base-Backbone interact. energy: -0.135 local terms energy: -380.118962 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -77.862 flat angles P-C4'-P energy: -56.830 tors. eta vs tors. theta energy: -119.801 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1340.935556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.935556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.735556 (E_RNA) where: Base-Base interactions energy: -812.945 where: short stacking energy: -346.914 Base-Backbone interact. energy: -0.194 local terms energy: -349.596296 where: bonds (distance) C4'-P energy: -65.248 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -72.977 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -104.991 Dist. restrs. and SS energy: -178.200 (S_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: 415 Temperature: 1.050000 Total energy: -1329.376376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.376376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.176376 (E_RNA) where: Base-Base interactions energy: -798.810 where: short stacking energy: -359.303 Base-Backbone interact. energy: -0.322 local terms energy: -352.044832 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -112.859 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1172.479998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.479998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.279998 (E_RNA) where: Base-Base interactions energy: -670.608 where: short stacking energy: -297.304 Base-Backbone interact. energy: -1.771 local terms energy: -321.901727 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -71.514 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -81.919 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1117.552555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.552555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.752555 (E_RNA) where: Base-Base interactions energy: -633.989 where: short stacking energy: -284.268 Base-Backbone interact. energy: -0.505 local terms energy: -310.258494 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1039.401845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.401845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.401845 (E_RNA) where: Base-Base interactions energy: -564.422 where: short stacking energy: -246.090 Base-Backbone interact. energy: -1.046 local terms energy: -293.934079 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1006.817741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.817741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.017741 (E_RNA) where: Base-Base interactions energy: -557.057 where: short stacking energy: -249.322 Base-Backbone interact. energy: -0.631 local terms energy: -276.330489 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -993.934643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.934643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.534643 (E_RNA) where: Base-Base interactions energy: -537.853 where: short stacking energy: -241.987 Base-Backbone interact. energy: 2.034 local terms energy: -281.714879 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -813.436118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.436118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.636118 (E_RNA) where: Base-Base interactions energy: -457.637 where: short stacking energy: -187.428 Base-Backbone interact. energy: 0.217 local terms energy: -237.216422 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: -118.800 (S_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: 416 Temperature: 0.900000 Total energy: -1441.453046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.453046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.453046 (E_RNA) where: Base-Base interactions energy: -867.302 where: short stacking energy: -387.301 Base-Backbone interact. energy: 1.515 local terms energy: -395.665868 where: bonds (distance) C4'-P energy: -73.292 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -56.442 tors. eta vs tors. theta energy: -121.536 Dist. restrs. and SS energy: -180.000 (S_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: 416 Temperature: 0.950000 Total energy: -1419.041689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.041689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.841689 (E_RNA) where: Base-Base interactions energy: -867.963 where: short stacking energy: -366.164 Base-Backbone interact. energy: -0.561 local terms energy: -372.317203 where: bonds (distance) C4'-P energy: -63.839 bonds (distance) P-C4' energy: -67.167 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -115.344 Dist. restrs. and SS energy: -178.200 (S_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: 416 Temperature: 1.000000 Total energy: -1320.131562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.131562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.731562 (E_RNA) where: Base-Base interactions energy: -786.597 where: short stacking energy: -346.787 Base-Backbone interact. energy: -0.406 local terms energy: -356.727919 where: bonds (distance) C4'-P energy: -64.407 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -47.157 tors. eta vs tors. theta energy: -105.311 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1284.403295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.403295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.003295 (E_RNA) where: Base-Base interactions energy: -778.488 where: short stacking energy: -334.811 Base-Backbone interact. energy: -0.903 local terms energy: -328.612465 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -79.388 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -97.003 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1179.534502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.534502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.934502 (E_RNA) where: Base-Base interactions energy: -678.788 where: short stacking energy: -292.669 Base-Backbone interact. energy: -1.048 local terms energy: -325.098236 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -80.558 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1064.845066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.845066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.045066 (E_RNA) where: Base-Base interactions energy: -593.177 where: short stacking energy: -278.289 Base-Backbone interact. energy: -0.760 local terms energy: -298.107996 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1034.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.782856 (E_RNA) where: Base-Base interactions energy: -566.501 where: short stacking energy: -267.626 Base-Backbone interact. energy: -1.201 local terms energy: -290.080682 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1001.322462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.322462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.122462 (E_RNA) where: Base-Base interactions energy: -559.790 where: short stacking energy: -240.942 Base-Backbone interact. energy: -1.096 local terms energy: -262.236816 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -973.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.741378 (E_RNA) where: Base-Base interactions energy: -519.811 where: short stacking energy: -223.851 Base-Backbone interact. energy: 0.527 local terms energy: -276.457157 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -771.741263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.741263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.341263 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -173.995 Base-Backbone interact. energy: -0.494 local terms energy: -233.101388 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: -122.400 (S_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: 417 Temperature: 0.900000 Total energy: -1448.332843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.332843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.732843 (E_RNA) where: Base-Base interactions energy: -880.080 where: short stacking energy: -391.564 Base-Backbone interact. energy: -0.393 local terms energy: -393.259640 where: bonds (distance) C4'-P energy: -72.299 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -77.724 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -122.741 Dist. restrs. and SS energy: -174.600 (S_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: 417 Temperature: 0.950000 Total energy: -1415.330531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.330531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.130531 (E_RNA) where: Base-Base interactions energy: -848.270 where: short stacking energy: -361.637 Base-Backbone interact. energy: 1.270 local terms energy: -390.130142 where: bonds (distance) C4'-P energy: -71.048 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -60.052 tors. eta vs tors. theta energy: -118.468 Dist. restrs. and SS energy: -178.200 (S_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: 417 Temperature: 1.000000 Total energy: -1337.756204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.756204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.756204 (E_RNA) where: Base-Base interactions energy: -796.610 where: short stacking energy: -361.559 Base-Backbone interact. energy: -1.008 local terms energy: -360.138153 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -107.261 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1289.268432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.268432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.268432 (E_RNA) where: Base-Base interactions energy: -767.558 where: short stacking energy: -321.655 Base-Backbone interact. energy: -0.086 local terms energy: -341.624038 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -100.779 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1190.491480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.491480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.291480 (E_RNA) where: Base-Base interactions energy: -691.223 where: short stacking energy: -302.942 Base-Backbone interact. energy: -0.457 local terms energy: -320.611897 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -83.419 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1057.012887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.012887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.412887 (E_RNA) where: Base-Base interactions energy: -575.218 where: short stacking energy: -252.283 Base-Backbone interact. energy: 0.509 local terms energy: -307.704604 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: -174.600 (S_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: -1046.837173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.837173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.037173 (E_RNA) where: Base-Base interactions energy: -566.911 where: short stacking energy: -256.674 Base-Backbone interact. energy: -1.205 local terms energy: -305.921229 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -69.310 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -53.185 tors. eta vs tors. theta energy: -71.992 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1006.470581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.470581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.870581 (E_RNA) where: Base-Base interactions energy: -542.800 where: short stacking energy: -236.852 Base-Backbone interact. energy: -2.508 local terms energy: -286.562956 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -992.367538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.367538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.167538 (E_RNA) where: Base-Base interactions energy: -521.057 where: short stacking energy: -226.221 Base-Backbone interact. energy: -0.868 local terms energy: -292.242385 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -768.124926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.124926 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -178.486 Base-Backbone interact. energy: -1.125 local terms energy: -236.754450 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: -117.000 (S_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: 418 Temperature: 0.900000 Total energy: -1445.415609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.415609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.415609 (E_RNA) where: Base-Base interactions energy: -868.616 where: short stacking energy: -384.789 Base-Backbone interact. energy: -0.540 local terms energy: -396.259066 where: bonds (distance) C4'-P energy: -68.735 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -82.228 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -124.141 Dist. restrs. and SS energy: -180.000 (S_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: 418 Temperature: 0.950000 Total energy: -1429.570501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.570501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.570501 (E_RNA) where: Base-Base interactions energy: -854.657 where: short stacking energy: -364.155 Base-Backbone interact. energy: 0.607 local terms energy: -395.520287 where: bonds (distance) C4'-P energy: -60.379 bonds (distance) P-C4' energy: -71.839 flat angles C4'-P-C4' energy: -86.094 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -122.800 Dist. restrs. and SS energy: -180.000 (S_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: 418 Temperature: 1.000000 Total energy: -1360.742340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.742340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.542340 (E_RNA) where: Base-Base interactions energy: -791.381 where: short stacking energy: -360.033 Base-Backbone interact. energy: -3.116 local terms energy: -388.046034 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -56.045 tors. eta vs tors. theta energy: -116.868 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1317.938358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.938358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.938358 (E_RNA) where: Base-Base interactions energy: -787.552 where: short stacking energy: -329.680 Base-Backbone interact. energy: -0.205 local terms energy: -350.181486 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -102.456 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1071.869583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.869583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.869583 (E_RNA) where: Base-Base interactions energy: -605.395 where: short stacking energy: -267.538 Base-Backbone interact. energy: -1.959 local terms energy: -284.515389 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1151.758125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.758125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.958125 (E_RNA) where: Base-Base interactions energy: -661.516 where: short stacking energy: -290.670 Base-Backbone interact. energy: -2.255 local terms energy: -315.187598 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1044.428501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.428501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.028501 (E_RNA) where: Base-Base interactions energy: -571.659 where: short stacking energy: -245.110 Base-Backbone interact. energy: 0.234 local terms energy: -296.603986 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -56.019 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1013.468635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.468635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.068635 (E_RNA) where: Base-Base interactions energy: -565.052 where: short stacking energy: -253.480 Base-Backbone interact. energy: -0.779 local terms energy: -271.237079 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -987.846295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.846295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.446295 (E_RNA) where: Base-Base interactions energy: -541.440 where: short stacking energy: -229.620 Base-Backbone interact. energy: -2.347 local terms energy: -267.659573 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -811.758788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.758788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.158788 (E_RNA) where: Base-Base interactions energy: -459.369 where: short stacking energy: -191.600 Base-Backbone interact. energy: -0.500 local terms energy: -231.290263 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -120.600 (S_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: 419 Temperature: 0.900000 Total energy: -1442.595097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.595097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.595097 (E_RNA) where: Base-Base interactions energy: -878.973 where: short stacking energy: -391.865 Base-Backbone interact. energy: -0.449 local terms energy: -383.173097 where: bonds (distance) C4'-P energy: -61.661 bonds (distance) P-C4' energy: -66.655 flat angles C4'-P-C4' energy: -72.367 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -125.186 Dist. restrs. and SS energy: -180.000 (S_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: -1439.654934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.654934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.654934 (E_RNA) where: Base-Base interactions energy: -863.342 where: short stacking energy: -374.071 Base-Backbone interact. energy: -0.922 local terms energy: -395.390127 where: bonds (distance) C4'-P energy: -72.216 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -81.395 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -125.724 Dist. restrs. and SS energy: -180.000 (S_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: 419 Temperature: 1.000000 Total energy: -1325.569985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.569985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.369985 (E_RNA) where: Base-Base interactions energy: -798.578 where: short stacking energy: -357.037 Base-Backbone interact. energy: -0.337 local terms energy: -348.454554 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -105.683 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1332.864788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.864788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.664788 (E_RNA) where: Base-Base interactions energy: -802.605 where: short stacking energy: -344.544 Base-Backbone interact. energy: -0.498 local terms energy: -351.561345 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -67.733 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -104.217 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1095.378432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.378432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.978432 (E_RNA) where: Base-Base interactions energy: -604.879 where: short stacking energy: -281.085 Base-Backbone interact. energy: -0.700 local terms energy: -313.399435 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1139.942960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.942960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.542960 (E_RNA) where: Base-Base interactions energy: -659.334 where: short stacking energy: -281.206 Base-Backbone interact. energy: -0.281 local terms energy: -303.927699 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1024.037894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.037894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.637894 (E_RNA) where: Base-Base interactions energy: -562.093 where: short stacking energy: -229.046 Base-Backbone interact. energy: -0.731 local terms energy: -284.813899 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -996.285248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.285248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.685248 (E_RNA) where: Base-Base interactions energy: -551.834 where: short stacking energy: -236.427 Base-Backbone interact. energy: -0.169 local terms energy: -269.681881 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -67.573 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -965.339212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.339212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.939212 (E_RNA) where: Base-Base interactions energy: -542.304 where: short stacking energy: -226.039 Base-Backbone interact. energy: -0.473 local terms energy: -246.161276 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -796.656132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.656132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.456132 (E_RNA) where: Base-Base interactions energy: -450.766 where: short stacking energy: -204.212 Base-Backbone interact. energy: -1.317 local terms energy: -229.372656 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1447.677576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.677576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.477576 (E_RNA) where: Base-Base interactions energy: -872.809 where: short stacking energy: -383.642 Base-Backbone interact. energy: 0.338 local terms energy: -397.007114 where: bonds (distance) C4'-P energy: -68.048 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -80.025 flat angles P-C4'-P energy: -60.992 tors. eta vs tors. theta energy: -125.389 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1422.950743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.950743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.750743 (E_RNA) where: Base-Base interactions energy: -854.451 where: short stacking energy: -363.648 Base-Backbone interact. energy: -0.413 local terms energy: -389.886492 where: bonds (distance) C4'-P energy: -63.612 bonds (distance) P-C4' energy: -69.754 flat angles C4'-P-C4' energy: -84.107 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -122.702 Dist. restrs. and SS energy: -178.200 (S_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: 420 Temperature: 1.000000 Total energy: -1337.369248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.369248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.169248 (E_RNA) where: Base-Base interactions energy: -791.461 where: short stacking energy: -356.992 Base-Backbone interact. energy: -0.299 local terms energy: -367.409628 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -111.909 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1303.014847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.014847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.614847 (E_RNA) where: Base-Base interactions energy: -766.336 where: short stacking energy: -339.941 Base-Backbone interact. energy: -0.381 local terms energy: -359.897906 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -56.067 tors. eta vs tors. theta energy: -102.973 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1216.752473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.752473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.352473 (E_RNA) where: Base-Base interactions energy: -703.840 where: short stacking energy: -297.085 Base-Backbone interact. energy: -1.421 local terms energy: -335.090993 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -75.213 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -80.001 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1099.093572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.093572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.093572 (E_RNA) where: Base-Base interactions energy: -618.758 where: short stacking energy: -259.466 Base-Backbone interact. energy: -0.284 local terms energy: -300.051283 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -82.263 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1020.863614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.863614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.663614 (E_RNA) where: Base-Base interactions energy: -560.936 where: short stacking energy: -251.979 Base-Backbone interact. energy: -0.598 local terms energy: -281.128952 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1001.994113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.994113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.994113 (E_RNA) where: Base-Base interactions energy: -555.354 where: short stacking energy: -249.919 Base-Backbone interact. energy: 2.633 local terms energy: -269.273452 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -973.392003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.392003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.192003 (E_RNA) where: Base-Base interactions energy: -535.410 where: short stacking energy: -223.695 Base-Backbone interact. energy: -1.649 local terms energy: -258.132577 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -772.748119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.748119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.948119 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -172.349 Base-Backbone interact. energy: 0.037 local terms energy: -229.602776 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1457.187226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.187226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.187226 (E_RNA) where: Base-Base interactions energy: -872.855 where: short stacking energy: -376.769 Base-Backbone interact. energy: 0.817 local terms energy: -405.149382 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -81.928 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -128.869 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1431.915299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.915299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.715299 (E_RNA) where: Base-Base interactions energy: -859.130 where: short stacking energy: -361.555 Base-Backbone interact. energy: -0.490 local terms energy: -394.095050 where: bonds (distance) C4'-P energy: -72.649 bonds (distance) P-C4' energy: -65.155 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -57.335 tors. eta vs tors. theta energy: -122.359 Dist. restrs. and SS energy: -178.200 (S_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: 421 Temperature: 1.000000 Total energy: -1339.313330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.313330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.713330 (E_RNA) where: Base-Base interactions energy: -791.212 where: short stacking energy: -345.984 Base-Backbone interact. energy: -1.124 local terms energy: -372.376980 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -70.637 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -113.781 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1310.984354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.984354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.784354 (E_RNA) where: Base-Base interactions energy: -792.836 where: short stacking energy: -352.963 Base-Backbone interact. energy: -0.199 local terms energy: -339.749027 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -101.939 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1220.385036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.385036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.185036 (E_RNA) where: Base-Base interactions energy: -745.499 where: short stacking energy: -302.447 Base-Backbone interact. energy: 1.023 local terms energy: -297.708407 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -79.093 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1064.730058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.730058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.730058 (E_RNA) where: Base-Base interactions energy: -586.862 where: short stacking energy: -257.071 Base-Backbone interact. energy: -0.552 local terms energy: -306.316007 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -49.969 tors. eta vs tors. theta energy: -68.935 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1054.575044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.575044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.975044 (E_RNA) where: Base-Base interactions energy: -593.803 where: short stacking energy: -265.001 Base-Backbone interact. energy: -0.692 local terms energy: -285.479372 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1026.757756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.757756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.557756 (E_RNA) where: Base-Base interactions energy: -556.462 where: short stacking energy: -246.356 Base-Backbone interact. energy: -0.617 local terms energy: -291.479184 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -997.106494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.106494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.906494 (E_RNA) where: Base-Base interactions energy: -550.845 where: short stacking energy: -229.865 Base-Backbone interact. energy: 1.494 local terms energy: -269.555596 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -826.070926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.070926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.670926 (E_RNA) where: Base-Base interactions energy: -477.158 where: short stacking energy: -211.174 Base-Backbone interact. energy: 4.323 local terms energy: -230.836482 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1460.147036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.147036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.147036 (E_RNA) where: Base-Base interactions energy: -880.403 where: short stacking energy: -386.605 Base-Backbone interact. energy: -1.364 local terms energy: -398.379780 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -82.073 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -125.905 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1412.433346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.433346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.233346 (E_RNA) where: Base-Base interactions energy: -852.893 where: short stacking energy: -378.288 Base-Backbone interact. energy: -0.663 local terms energy: -380.677688 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -123.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1307.144339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.144339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.744339 (E_RNA) where: Base-Base interactions energy: -780.571 where: short stacking energy: -326.871 Base-Backbone interact. energy: -1.104 local terms energy: -349.068970 where: bonds (distance) C4'-P energy: -59.769 bonds (distance) P-C4' energy: -69.513 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -102.507 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1305.681827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.681827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.681827 (E_RNA) where: Base-Base interactions energy: -773.312 where: short stacking energy: -337.950 Base-Backbone interact. energy: -1.325 local terms energy: -360.045454 where: bonds (distance) C4'-P energy: -65.594 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -50.655 tors. eta vs tors. theta energy: -103.060 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1214.702676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.702676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.702676 (E_RNA) where: Base-Base interactions energy: -719.364 where: short stacking energy: -294.834 Base-Backbone interact. energy: 0.332 local terms energy: -315.670412 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -67.935 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -80.468 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1084.248881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.248881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.048881 (E_RNA) where: Base-Base interactions energy: -599.409 where: short stacking energy: -271.267 Base-Backbone interact. energy: 2.074 local terms energy: -308.713487 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -68.223 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1056.204554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.204554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.404554 (E_RNA) where: Base-Base interactions energy: -589.509 where: short stacking energy: -245.728 Base-Backbone interact. energy: -0.501 local terms energy: -293.394750 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1013.458599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.458599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.658599 (E_RNA) where: Base-Base interactions energy: -549.430 where: short stacking energy: -238.776 Base-Backbone interact. energy: 1.598 local terms energy: -292.827218 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -70.559 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: -172.800 (S_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: 422 Temperature: 1.300000 Total energy: -1000.798785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.798785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.198785 (E_RNA) where: Base-Base interactions energy: -559.625 where: short stacking energy: -231.147 Base-Backbone interact. energy: -0.186 local terms energy: -266.388058 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -816.371686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.371686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.971686 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -185.808 Base-Backbone interact. energy: 1.698 local terms energy: -261.032571 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1450.004410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.004410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.804410 (E_RNA) where: Base-Base interactions energy: -885.817 where: short stacking energy: -395.235 Base-Backbone interact. energy: 0.462 local terms energy: -386.448995 where: bonds (distance) C4'-P energy: -70.685 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -73.843 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -126.763 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1419.603716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.603716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.403716 (E_RNA) where: Base-Base interactions energy: -862.959 where: short stacking energy: -375.692 Base-Backbone interact. energy: -0.543 local terms energy: -377.902564 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -118.485 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1308.926411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.926411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.126411 (E_RNA) where: Base-Base interactions energy: -798.883 where: short stacking energy: -355.859 Base-Backbone interact. energy: 0.200 local terms energy: -337.442682 where: bonds (distance) C4'-P energy: -66.392 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -103.264 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1316.486522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.486522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.286522 (E_RNA) where: Base-Base interactions energy: -797.865 where: short stacking energy: -350.181 Base-Backbone interact. energy: -0.333 local terms energy: -340.088945 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -110.133 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1218.001738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.001738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.601738 (E_RNA) where: Base-Base interactions energy: -737.906 where: short stacking energy: -300.630 Base-Backbone interact. energy: 0.034 local terms energy: -303.729128 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -69.884 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1091.464789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.464789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.064789 (E_RNA) where: Base-Base interactions energy: -614.968 where: short stacking energy: -274.659 Base-Backbone interact. energy: -0.817 local terms energy: -299.279268 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -66.608 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1058.590615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.590615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.590615 (E_RNA) where: Base-Base interactions energy: -582.301 where: short stacking energy: -243.411 Base-Backbone interact. energy: 2.602 local terms energy: -307.891494 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -69.227 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -988.904873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.904873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.504873 (E_RNA) where: Base-Base interactions energy: -555.848 where: short stacking energy: -223.645 Base-Backbone interact. energy: -1.550 local terms energy: -255.106240 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1006.206644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.206644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.806644 (E_RNA) where: Base-Base interactions energy: -545.268 where: short stacking energy: -237.398 Base-Backbone interact. energy: 1.573 local terms energy: -286.111331 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -785.952863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.952863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.552863 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -192.998 Base-Backbone interact. energy: -2.241 local terms energy: -240.228350 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: -122.400 (S_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: 424 Temperature: 0.900000 Total energy: -1437.831195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.831195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.631195 (E_RNA) where: Base-Base interactions energy: -870.334 where: short stacking energy: -395.711 Base-Backbone interact. energy: -0.865 local terms energy: -388.432486 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -82.374 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -124.172 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1434.700944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.700944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.500944 (E_RNA) where: Base-Base interactions energy: -861.847 where: short stacking energy: -373.393 Base-Backbone interact. energy: -1.640 local terms energy: -393.014214 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -70.956 flat angles C4'-P-C4' energy: -84.556 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -114.317 Dist. restrs. and SS energy: -178.200 (S_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: 424 Temperature: 1.000000 Total energy: -1325.363972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.363972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.163972 (E_RNA) where: Base-Base interactions energy: -781.049 where: short stacking energy: -331.306 Base-Backbone interact. energy: -1.110 local terms energy: -365.004473 where: bonds (distance) C4'-P energy: -67.770 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -75.980 flat angles P-C4'-P energy: -58.099 tors. eta vs tors. theta energy: -101.405 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1304.900117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.900117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.500117 (E_RNA) where: Base-Base interactions energy: -765.886 where: short stacking energy: -322.792 Base-Backbone interact. energy: 0.546 local terms energy: -363.160277 where: bonds (distance) C4'-P energy: -69.077 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -103.209 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1191.144733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.144733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.144733 (E_RNA) where: Base-Base interactions energy: -686.844 where: short stacking energy: -300.737 Base-Backbone interact. energy: -0.690 local terms energy: -323.611317 where: bonds (distance) C4'-P energy: -70.335 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1043.919562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.919562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.919562 (E_RNA) where: Base-Base interactions energy: -564.826 where: short stacking energy: -244.230 Base-Backbone interact. energy: 0.018 local terms energy: -299.111003 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: -180.000 (S_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: 424 Temperature: 1.200000 Total energy: -1044.722584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.722584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.522584 (E_RNA) where: Base-Base interactions energy: -574.522 where: short stacking energy: -251.705 Base-Backbone interact. energy: -0.240 local terms energy: -291.761378 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1021.497802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.497802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.297802 (E_RNA) where: Base-Base interactions energy: -564.900 where: short stacking energy: -248.396 Base-Backbone interact. energy: -0.738 local terms energy: -277.659972 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1017.832663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.832663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.432663 (E_RNA) where: Base-Base interactions energy: -572.910 where: short stacking energy: -261.006 Base-Backbone interact. energy: -0.669 local terms energy: -267.853431 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -776.630220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.630220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.030220 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -172.050 Base-Backbone interact. energy: -1.370 local terms energy: -231.238458 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: -120.600 (S_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: 425 Temperature: 0.900000 Total energy: -1436.512299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.512299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.112299 (E_RNA) where: Base-Base interactions energy: -849.409 where: short stacking energy: -377.181 Base-Backbone interact. energy: -0.056 local terms energy: -410.648150 where: bonds (distance) C4'-P energy: -70.148 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -82.279 flat angles P-C4'-P energy: -59.920 tors. eta vs tors. theta energy: -126.423 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1442.961757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.961757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.961757 (E_RNA) where: Base-Base interactions energy: -865.528 where: short stacking energy: -384.578 Base-Backbone interact. energy: -0.156 local terms energy: -397.277702 where: bonds (distance) C4'-P energy: -72.636 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -83.060 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -125.573 Dist. restrs. and SS energy: -180.000 (S_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: 425 Temperature: 1.000000 Total energy: -1315.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.107041 (E_RNA) where: Base-Base interactions energy: -785.297 where: short stacking energy: -350.783 Base-Backbone interact. energy: -0.313 local terms energy: -351.496839 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -69.591 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -107.589 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1309.386148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.386148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.186148 (E_RNA) where: Base-Base interactions energy: -789.038 where: short stacking energy: -328.542 Base-Backbone interact. energy: -1.697 local terms energy: -340.451430 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -53.617 tors. eta vs tors. theta energy: -103.458 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1214.091301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.091301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.091301 (E_RNA) where: Base-Base interactions energy: -706.993 where: short stacking energy: -312.629 Base-Backbone interact. energy: 1.683 local terms energy: -328.781410 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -73.589 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -93.532 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1063.700349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.700349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.500349 (E_RNA) where: Base-Base interactions energy: -600.701 where: short stacking energy: -256.354 Base-Backbone interact. energy: -0.245 local terms energy: -284.554252 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1010.912579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.912579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.712579 (E_RNA) where: Base-Base interactions energy: -564.542 where: short stacking energy: -259.478 Base-Backbone interact. energy: 0.662 local terms energy: -268.831983 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1010.599903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.599903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.199903 (E_RNA) where: Base-Base interactions energy: -557.607 where: short stacking energy: -235.777 Base-Backbone interact. energy: 0.472 local terms energy: -277.065552 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -69.078 flat angles C4'-P-C4' energy: -65.274 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -984.717867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.717867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.517867 (E_RNA) where: Base-Base interactions energy: -562.659 where: short stacking energy: -255.712 Base-Backbone interact. energy: -0.271 local terms energy: -243.587280 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -769.085257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.085257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.885257 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -194.605 Base-Backbone interact. energy: -1.793 local terms energy: -214.798480 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1455.125200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.125200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.125200 (E_RNA) where: Base-Base interactions energy: -885.918 where: short stacking energy: -377.239 Base-Backbone interact. energy: -0.505 local terms energy: -388.702378 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -68.605 flat angles C4'-P-C4' energy: -78.127 flat angles P-C4'-P energy: -53.100 tors. eta vs tors. theta energy: -119.198 Dist. restrs. and SS energy: -180.000 (S_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: -1466.516939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.516939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.516939 (E_RNA) where: Base-Base interactions energy: -876.788 where: short stacking energy: -379.237 Base-Backbone interact. energy: -0.511 local terms energy: -409.217667 where: bonds (distance) C4'-P energy: -81.918 bonds (distance) P-C4' energy: -66.826 flat angles C4'-P-C4' energy: -83.185 flat angles P-C4'-P energy: -54.027 tors. eta vs tors. theta energy: -123.262 Dist. restrs. and SS energy: -180.000 (S_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: 426 Temperature: 1.000000 Total energy: -1308.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.034636 (E_RNA) where: Base-Base interactions energy: -779.052 where: short stacking energy: -343.544 Base-Backbone interact. energy: -0.682 local terms energy: -350.300338 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -111.842 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1316.164724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.164724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.764724 (E_RNA) where: Base-Base interactions energy: -795.018 where: short stacking energy: -335.840 Base-Backbone interact. energy: -1.342 local terms energy: -343.404206 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -102.095 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1211.995926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.995926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.995926 (E_RNA) where: Base-Base interactions energy: -700.579 where: short stacking energy: -298.544 Base-Backbone interact. energy: 0.462 local terms energy: -331.878988 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -76.539 flat angles P-C4'-P energy: -57.923 tors. eta vs tors. theta energy: -80.009 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1059.983482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.983482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.983482 (E_RNA) where: Base-Base interactions energy: -593.797 where: short stacking energy: -242.980 Base-Backbone interact. energy: -1.370 local terms energy: -284.817397 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -64.337 Dist. restrs. and SS energy: -180.000 (S_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: 426 Temperature: 1.200000 Total energy: -1046.359175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.359175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.959175 (E_RNA) where: Base-Base interactions energy: -581.440 where: short stacking energy: -248.703 Base-Backbone interact. energy: -0.420 local terms energy: -288.099656 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -53.895 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -991.661637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.461637 (E_RNA) where: Base-Base interactions energy: -545.226 where: short stacking energy: -245.084 Base-Backbone interact. energy: -0.040 local terms energy: -268.196019 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -68.885 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -966.338565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.338565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.538565 (E_RNA) where: Base-Base interactions energy: -543.113 where: short stacking energy: -222.257 Base-Backbone interact. energy: 0.688 local terms energy: -251.113995 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -68.738 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -778.419150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.419150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.819150 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -180.694 Base-Backbone interact. energy: -1.387 local terms energy: -223.192939 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: -120.600 (S_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: 427 Temperature: 0.900000 Total energy: -1448.433771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.433771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.433771 (E_RNA) where: Base-Base interactions energy: -874.033 where: short stacking energy: -388.849 Base-Backbone interact. energy: -0.236 local terms energy: -394.164980 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -75.436 flat angles C4'-P-C4' energy: -81.390 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -124.438 Dist. restrs. and SS energy: -180.000 (S_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: -1429.639595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.639595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.039595 (E_RNA) where: Base-Base interactions energy: -864.373 where: short stacking energy: -387.149 Base-Backbone interact. energy: -0.704 local terms energy: -389.962540 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -57.377 tors. eta vs tors. theta energy: -123.640 Dist. restrs. and SS energy: -174.600 (S_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: 427 Temperature: 1.000000 Total energy: -1315.093609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.093609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.893609 (E_RNA) where: Base-Base interactions energy: -785.697 where: short stacking energy: -355.456 Base-Backbone interact. energy: 0.024 local terms energy: -351.220019 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -100.151 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1310.213268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.213268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.213268 (E_RNA) where: Base-Base interactions energy: -767.493 where: short stacking energy: -355.113 Base-Backbone interact. energy: -0.111 local terms energy: -362.608636 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -112.567 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1181.206970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.206970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.206970 (E_RNA) where: Base-Base interactions energy: -678.965 where: short stacking energy: -288.285 Base-Backbone interact. energy: -0.424 local terms energy: -321.817669 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -87.135 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1068.678673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.678673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.878673 (E_RNA) where: Base-Base interactions energy: -591.903 where: short stacking energy: -262.532 Base-Backbone interact. energy: 0.382 local terms energy: -304.358173 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -70.396 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -69.299 Dist. restrs. and SS energy: -172.800 (S_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: 427 Temperature: 1.200000 Total energy: -1042.420580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.420580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.020580 (E_RNA) where: Base-Base interactions energy: -558.687 where: short stacking energy: -246.584 Base-Backbone interact. energy: 0.279 local terms energy: -307.612243 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -53.187 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1029.012290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.012290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.612290 (E_RNA) where: Base-Base interactions energy: -576.492 where: short stacking energy: -244.231 Base-Backbone interact. energy: 0.937 local terms energy: -277.057699 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -956.851762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.851762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.651762 (E_RNA) where: Base-Base interactions energy: -544.813 where: short stacking energy: -227.766 Base-Backbone interact. energy: 3.626 local terms energy: -237.465327 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -786.928146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.928146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.928146 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -197.754 Base-Backbone interact. energy: -0.759 local terms energy: -229.863451 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: -117.000 (S_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: 428 Temperature: 0.900000 Total energy: -1459.752225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.752225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.752225 (E_RNA) where: Base-Base interactions energy: -868.128 where: short stacking energy: -374.604 Base-Backbone interact. energy: 0.088 local terms energy: -411.712531 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -79.154 flat angles C4'-P-C4' energy: -84.484 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -121.324 Dist. restrs. and SS energy: -180.000 (S_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: -1425.771937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.771937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.571937 (E_RNA) where: Base-Base interactions energy: -861.312 where: short stacking energy: -382.501 Base-Backbone interact. energy: 0.023 local terms energy: -386.282621 where: bonds (distance) C4'-P energy: -67.251 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -82.034 flat angles P-C4'-P energy: -59.470 tors. eta vs tors. theta energy: -118.529 Dist. restrs. and SS energy: -178.200 (S_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: 428 Temperature: 1.000000 Total energy: -1343.155284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.155284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.955284 (E_RNA) where: Base-Base interactions energy: -802.608 where: short stacking energy: -346.615 Base-Backbone interact. energy: -0.473 local terms energy: -361.874285 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -105.725 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1327.886289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.886289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.886289 (E_RNA) where: Base-Base interactions energy: -796.874 where: short stacking energy: -334.131 Base-Backbone interact. energy: -0.166 local terms energy: -350.846269 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -81.051 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -108.108 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1179.304458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.304458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.104458 (E_RNA) where: Base-Base interactions energy: -678.457 where: short stacking energy: -285.945 Base-Backbone interact. energy: -0.727 local terms energy: -321.919899 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -75.825 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1038.180693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.180693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.580693 (E_RNA) where: Base-Base interactions energy: -554.066 where: short stacking energy: -242.283 Base-Backbone interact. energy: -1.452 local terms energy: -308.062506 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1026.754313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.754313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.354313 (E_RNA) where: Base-Base interactions energy: -585.042 where: short stacking energy: -252.420 Base-Backbone interact. energy: -0.792 local terms energy: -264.520728 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1002.066099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.066099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.866099 (E_RNA) where: Base-Base interactions energy: -546.574 where: short stacking energy: -237.562 Base-Backbone interact. energy: -0.492 local terms energy: -276.800522 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -64.896 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -964.731962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.731962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.531962 (E_RNA) where: Base-Base interactions energy: -517.389 where: short stacking energy: -222.361 Base-Backbone interact. energy: -0.192 local terms energy: -277.951251 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -780.295809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.295809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.895809 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -179.139 Base-Backbone interact. energy: 0.781 local terms energy: -229.585111 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: -122.400 (S_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: 429 Temperature: 0.900000 Total energy: -1455.051922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.051922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.051922 (E_RNA) where: Base-Base interactions energy: -883.580 where: short stacking energy: -380.560 Base-Backbone interact. energy: -0.197 local terms energy: -391.274432 where: bonds (distance) C4'-P energy: -65.372 bonds (distance) P-C4' energy: -73.709 flat angles C4'-P-C4' energy: -76.686 flat angles P-C4'-P energy: -56.610 tors. eta vs tors. theta energy: -118.898 Dist. restrs. and SS energy: -180.000 (S_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: -1426.767536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.767536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.567536 (E_RNA) where: Base-Base interactions energy: -862.371 where: short stacking energy: -371.767 Base-Backbone interact. energy: -0.204 local terms energy: -385.991932 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -68.368 flat angles C4'-P-C4' energy: -74.206 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -120.707 Dist. restrs. and SS energy: -178.200 (S_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: 429 Temperature: 1.000000 Total energy: -1349.254159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.254159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.254159 (E_RNA) where: Base-Base interactions energy: -810.306 where: short stacking energy: -349.799 Base-Backbone interact. energy: 0.979 local terms energy: -359.927191 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -79.696 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: -113.659 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1337.136877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.136877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.936877 (E_RNA) where: Base-Base interactions energy: -800.929 where: short stacking energy: -344.449 Base-Backbone interact. energy: -1.277 local terms energy: -356.731112 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -109.120 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1159.233329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.233329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.833329 (E_RNA) where: Base-Base interactions energy: -657.389 where: short stacking energy: -298.553 Base-Backbone interact. energy: -1.463 local terms energy: -323.980912 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -69.752 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -51.009 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1095.569273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.569273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.369273 (E_RNA) where: Base-Base interactions energy: -618.426 where: short stacking energy: -275.151 Base-Backbone interact. energy: 1.516 local terms energy: -300.459301 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1036.831472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.831472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.431472 (E_RNA) where: Base-Base interactions energy: -574.187 where: short stacking energy: -262.756 Base-Backbone interact. energy: -0.629 local terms energy: -285.615110 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1015.764307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.764307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.164307 (E_RNA) where: Base-Base interactions energy: -559.260 where: short stacking energy: -228.391 Base-Backbone interact. energy: -2.084 local terms energy: -279.820246 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -67.527 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -991.336055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.336055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.736055 (E_RNA) where: Base-Base interactions energy: -538.875 where: short stacking energy: -236.094 Base-Backbone interact. energy: 0.722 local terms energy: -278.583055 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -783.543437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.543437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.143437 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -181.454 Base-Backbone interact. energy: -2.360 local terms energy: -225.674338 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1438.082936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.082936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.682936 (E_RNA) where: Base-Base interactions energy: -864.903 where: short stacking energy: -373.882 Base-Backbone interact. energy: -1.324 local terms energy: -395.456604 where: bonds (distance) C4'-P energy: -67.314 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -122.315 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1427.661013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.661013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.461013 (E_RNA) where: Base-Base interactions energy: -864.507 where: short stacking energy: -382.807 Base-Backbone interact. energy: -0.233 local terms energy: -384.721154 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -58.624 tors. eta vs tors. theta energy: -116.273 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1347.866921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.866921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.666921 (E_RNA) where: Base-Base interactions energy: -790.735 where: short stacking energy: -344.516 Base-Backbone interact. energy: -0.523 local terms energy: -378.409233 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -75.109 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -111.110 Dist. restrs. and SS energy: -178.200 (S_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: 430 Temperature: 1.050000 Total energy: -1324.361504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.361504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.161504 (E_RNA) where: Base-Base interactions energy: -796.455 where: short stacking energy: -353.952 Base-Backbone interact. energy: 0.040 local terms energy: -349.746263 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -111.778 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1158.681188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.681188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.481188 (E_RNA) where: Base-Base interactions energy: -665.323 where: short stacking energy: -298.765 Base-Backbone interact. energy: -0.907 local terms energy: -314.251828 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1049.165507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.165507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.765507 (E_RNA) where: Base-Base interactions energy: -571.393 where: short stacking energy: -248.412 Base-Backbone interact. energy: -2.918 local terms energy: -298.454482 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -69.395 flat angles C4'-P-C4' energy: -69.748 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: -176.400 (S_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: 430 Temperature: 1.200000 Total energy: -1032.070283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.070283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.070283 (E_RNA) where: Base-Base interactions energy: -563.243 where: short stacking energy: -247.672 Base-Backbone interact. energy: 0.290 local terms energy: -289.117451 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -49.317 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1013.644193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.644193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.444193 (E_RNA) where: Base-Base interactions energy: -547.538 where: short stacking energy: -238.494 Base-Backbone interact. energy: 0.433 local terms energy: -288.339179 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1008.405265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.405265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.205265 (E_RNA) where: Base-Base interactions energy: -556.589 where: short stacking energy: -246.266 Base-Backbone interact. energy: 1.066 local terms energy: -274.681610 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -68.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -814.060513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.060513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.860513 (E_RNA) where: Base-Base interactions energy: -449.343 where: short stacking energy: -185.039 Base-Backbone interact. energy: -1.747 local terms energy: -247.770139 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -76.499 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1452.426107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.426107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.026107 (E_RNA) where: Base-Base interactions energy: -883.874 where: short stacking energy: -381.696 Base-Backbone interact. energy: -0.595 local terms energy: -391.557165 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -82.217 flat angles P-C4'-P energy: -54.887 tors. eta vs tors. theta energy: -122.297 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1424.088032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.088032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.088032 (E_RNA) where: Base-Base interactions energy: -862.771 where: short stacking energy: -393.456 Base-Backbone interact. energy: 1.262 local terms energy: -382.579461 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -80.590 flat angles P-C4'-P energy: -54.834 tors. eta vs tors. theta energy: -128.990 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1352.895850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.895850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.695850 (E_RNA) where: Base-Base interactions energy: -822.195 where: short stacking energy: -357.542 Base-Backbone interact. energy: 1.583 local terms energy: -354.083775 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -54.731 tors. eta vs tors. theta energy: -105.181 Dist. restrs. and SS energy: -178.200 (S_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: 431 Temperature: 1.050000 Total energy: -1314.827411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.827411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.627411 (E_RNA) where: Base-Base interactions energy: -760.894 where: short stacking energy: -338.205 Base-Backbone interact. energy: -0.837 local terms energy: -374.896596 where: bonds (distance) C4'-P energy: -70.174 bonds (distance) P-C4' energy: -69.570 flat angles C4'-P-C4' energy: -78.064 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -107.755 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1181.467798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.467798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.067798 (E_RNA) where: Base-Base interactions energy: -683.894 where: short stacking energy: -279.416 Base-Backbone interact. energy: -1.406 local terms energy: -319.768191 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -71.494 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1073.044805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.044805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.044805 (E_RNA) where: Base-Base interactions energy: -575.633 where: short stacking energy: -255.023 Base-Backbone interact. energy: -0.961 local terms energy: -316.451056 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1033.409281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.409281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.209281 (E_RNA) where: Base-Base interactions energy: -566.252 where: short stacking energy: -241.196 Base-Backbone interact. energy: -0.676 local terms energy: -288.281013 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1015.042776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.042776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.242776 (E_RNA) where: Base-Base interactions energy: -546.285 where: short stacking energy: -226.887 Base-Backbone interact. energy: -1.629 local terms energy: -294.328927 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -75.621 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: -172.800 (S_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: 431 Temperature: 1.300000 Total energy: -993.575852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.575852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.575852 (E_RNA) where: Base-Base interactions energy: -549.219 where: short stacking energy: -230.627 Base-Backbone interact. energy: -0.769 local terms energy: -263.587695 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -811.449723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.449723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.849723 (E_RNA) where: Base-Base interactions energy: -455.463 where: short stacking energy: -205.769 Base-Backbone interact. energy: -0.930 local terms energy: -234.456703 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: -120.600 (S_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: 432 Temperature: 0.900000 Total energy: -1446.519511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.519511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.319511 (E_RNA) where: Base-Base interactions energy: -881.117 where: short stacking energy: -380.679 Base-Backbone interact. energy: -0.185 local terms energy: -387.018009 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -71.444 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -63.780 tors. eta vs tors. theta energy: -117.829 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1439.489481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.489481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.489481 (E_RNA) where: Base-Base interactions energy: -884.642 where: short stacking energy: -388.696 Base-Backbone interact. energy: -0.364 local terms energy: -374.483572 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -61.666 tors. eta vs tors. theta energy: -125.269 Dist. restrs. and SS energy: -180.000 (S_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: 432 Temperature: 1.000000 Total energy: -1315.479302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.479302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.479302 (E_RNA) where: Base-Base interactions energy: -780.802 where: short stacking energy: -338.967 Base-Backbone interact. energy: -1.050 local terms energy: -353.627575 where: bonds (distance) C4'-P energy: -69.664 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -99.922 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1319.564511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.564511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.164511 (E_RNA) where: Base-Base interactions energy: -796.227 where: short stacking energy: -346.195 Base-Backbone interact. energy: 0.015 local terms energy: -346.952580 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -78.182 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -106.654 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1207.076638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.076638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.876638 (E_RNA) where: Base-Base interactions energy: -695.437 where: short stacking energy: -305.524 Base-Backbone interact. energy: 0.030 local terms energy: -333.468836 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -62.801 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1027.261893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.261893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.061893 (E_RNA) where: Base-Base interactions energy: -557.619 where: short stacking energy: -256.618 Base-Backbone interact. energy: -0.426 local terms energy: -291.017039 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -993.921103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.921103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.321103 (E_RNA) where: Base-Base interactions energy: -546.076 where: short stacking energy: -239.863 Base-Backbone interact. energy: -0.605 local terms energy: -272.640449 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1012.634741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.634741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.634741 (E_RNA) where: Base-Base interactions energy: -556.890 where: short stacking energy: -237.073 Base-Backbone interact. energy: 1.966 local terms energy: -277.710162 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: -180.000 (S_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: 432 Temperature: 1.300000 Total energy: -994.850613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.850613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.450613 (E_RNA) where: Base-Base interactions energy: -545.219 where: short stacking energy: -236.083 Base-Backbone interact. energy: -0.040 local terms energy: -273.191646 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -778.406834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.406834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.806834 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -180.311 Base-Backbone interact. energy: 1.080 local terms energy: -238.840675 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: -120.600 (S_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: 433 Temperature: 0.900000 Total energy: -1454.225337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.225337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.225337 (E_RNA) where: Base-Base interactions energy: -877.111 where: short stacking energy: -361.196 Base-Backbone interact. energy: 2.243 local terms energy: -399.357106 where: bonds (distance) C4'-P energy: -74.260 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -64.229 tors. eta vs tors. theta energy: -116.184 Dist. restrs. and SS energy: -180.000 (S_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: -1410.524836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.524836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.124836 (E_RNA) where: Base-Base interactions energy: -854.154 where: short stacking energy: -380.936 Base-Backbone interact. energy: -0.229 local terms energy: -379.741974 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -76.105 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -120.172 Dist. restrs. and SS energy: -176.400 (S_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: 433 Temperature: 1.000000 Total energy: -1317.007769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.007769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.807769 (E_RNA) where: Base-Base interactions energy: -772.123 where: short stacking energy: -331.679 Base-Backbone interact. energy: 0.372 local terms energy: -367.056955 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -67.885 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -99.435 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1315.215267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.215267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.015267 (E_RNA) where: Base-Base interactions energy: -778.059 where: short stacking energy: -339.492 Base-Backbone interact. energy: -0.086 local terms energy: -358.870460 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -65.715 flat angles C4'-P-C4' energy: -72.739 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -106.635 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1212.066019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.066019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.066019 (E_RNA) where: Base-Base interactions energy: -716.636 where: short stacking energy: -302.928 Base-Backbone interact. energy: -1.671 local terms energy: -313.759632 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: -180.000 (S_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: 433 Temperature: 1.150000 Total energy: -1048.679960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.679960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.479960 (E_RNA) where: Base-Base interactions energy: -567.484 where: short stacking energy: -253.129 Base-Backbone interact. energy: -0.271 local terms energy: -302.724898 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1041.281308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.281308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.281308 (E_RNA) where: Base-Base interactions energy: -557.655 where: short stacking energy: -246.297 Base-Backbone interact. energy: 0.554 local terms energy: -313.180116 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -70.830 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: -171.000 (S_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: 433 Temperature: 1.250000 Total energy: -1011.919820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.919820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.519820 (E_RNA) where: Base-Base interactions energy: -550.334 where: short stacking energy: -241.816 Base-Backbone interact. energy: -0.734 local terms energy: -284.451349 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -972.532397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.532397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.132397 (E_RNA) where: Base-Base interactions energy: -534.580 where: short stacking energy: -232.406 Base-Backbone interact. energy: 0.718 local terms energy: -262.270089 where: bonds (distance) C4'-P energy: -60.430 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -795.555469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.555469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.755469 (E_RNA) where: Base-Base interactions energy: -447.085 where: short stacking energy: -204.410 Base-Backbone interact. energy: 2.474 local terms energy: -232.144345 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1461.116565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.116565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.916565 (E_RNA) where: Base-Base interactions energy: -891.044 where: short stacking energy: -393.569 Base-Backbone interact. energy: -0.120 local terms energy: -391.752850 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -121.806 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1431.962975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.962975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.762975 (E_RNA) where: Base-Base interactions energy: -864.539 where: short stacking energy: -372.207 Base-Backbone interact. energy: -0.470 local terms energy: -388.754625 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -79.463 flat angles P-C4'-P energy: -55.943 tors. eta vs tors. theta energy: -122.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1348.273362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.273362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.873362 (E_RNA) where: Base-Base interactions energy: -806.922 where: short stacking energy: -357.560 Base-Backbone interact. energy: -0.426 local terms energy: -364.525232 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -109.102 Dist. restrs. and SS energy: -176.400 (S_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: 434 Temperature: 1.050000 Total energy: -1309.087501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.087501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.887501 (E_RNA) where: Base-Base interactions energy: -797.923 where: short stacking energy: -342.498 Base-Backbone interact. energy: -0.813 local terms energy: -332.151503 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -105.435 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1189.512366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.512366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.312366 (E_RNA) where: Base-Base interactions energy: -687.167 where: short stacking energy: -292.180 Base-Backbone interact. energy: 0.195 local terms energy: -324.339713 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -82.748 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -79.974 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1079.800852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.800852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.400852 (E_RNA) where: Base-Base interactions energy: -589.100 where: short stacking energy: -267.391 Base-Backbone interact. energy: -0.827 local terms energy: -313.473581 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: -176.400 (S_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: -1032.183131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.183131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.583131 (E_RNA) where: Base-Base interactions energy: -548.715 where: short stacking energy: -239.324 Base-Backbone interact. energy: -0.967 local terms energy: -307.900954 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -62.731 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1013.121926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.121926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.521926 (E_RNA) where: Base-Base interactions energy: -556.204 where: short stacking energy: -248.017 Base-Backbone interact. energy: -0.323 local terms energy: -281.994799 where: bonds (distance) C4'-P energy: -64.730 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -971.022939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.022939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.822939 (E_RNA) where: Base-Base interactions energy: -546.127 where: short stacking energy: -225.370 Base-Backbone interact. energy: -0.803 local terms energy: -245.892886 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -764.475368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.475368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.675368 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -162.168 Base-Backbone interact. energy: -1.815 local terms energy: -228.555688 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1449.122716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.122716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.522716 (E_RNA) where: Base-Base interactions energy: -896.549 where: short stacking energy: -394.600 Base-Backbone interact. energy: -1.009 local terms energy: -376.964800 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -120.939 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1411.225224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.225224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.625224 (E_RNA) where: Base-Base interactions energy: -844.169 where: short stacking energy: -362.048 Base-Backbone interact. energy: -0.264 local terms energy: -392.192358 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -72.506 flat angles C4'-P-C4' energy: -80.858 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -116.371 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1347.301157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.301157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.301157 (E_RNA) where: Base-Base interactions energy: -797.246 where: short stacking energy: -344.707 Base-Backbone interact. energy: -0.116 local terms energy: -369.939299 where: bonds (distance) C4'-P energy: -67.383 bonds (distance) P-C4' energy: -73.099 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -111.506 Dist. restrs. and SS energy: -180.000 (S_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: 435 Temperature: 1.050000 Total energy: -1307.384170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.384170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.384170 (E_RNA) where: Base-Base interactions energy: -780.294 where: short stacking energy: -335.366 Base-Backbone interact. energy: -3.116 local terms energy: -343.973650 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -76.032 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -105.958 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1214.437404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.437404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.237404 (E_RNA) where: Base-Base interactions energy: -701.031 where: short stacking energy: -313.495 Base-Backbone interact. energy: -0.464 local terms energy: -334.742697 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -95.503 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1036.468054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.468054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.268054 (E_RNA) where: Base-Base interactions energy: -576.301 where: short stacking energy: -247.874 Base-Backbone interact. energy: -1.326 local terms energy: -280.641777 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1044.550753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.550753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.150753 (E_RNA) where: Base-Base interactions energy: -577.904 where: short stacking energy: -262.918 Base-Backbone interact. energy: 1.964 local terms energy: -292.210843 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -71.697 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1020.064728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.064728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.864728 (E_RNA) where: Base-Base interactions energy: -544.979 where: short stacking energy: -226.238 Base-Backbone interact. energy: -0.246 local terms energy: -305.639957 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -977.078297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.078297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.078297 (E_RNA) where: Base-Base interactions energy: -547.743 where: short stacking energy: -243.964 Base-Backbone interact. energy: -0.809 local terms energy: -257.526054 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -791.663343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.663343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.063343 (E_RNA) where: Base-Base interactions energy: -449.506 where: short stacking energy: -201.563 Base-Backbone interact. energy: 1.246 local terms energy: -222.803448 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1439.812475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.812475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.812475 (E_RNA) where: Base-Base interactions energy: -872.852 where: short stacking energy: -385.248 Base-Backbone interact. energy: 2.504 local terms energy: -389.464160 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -81.293 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -121.080 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1426.701553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.701553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.501553 (E_RNA) where: Base-Base interactions energy: -874.617 where: short stacking energy: -380.815 Base-Backbone interact. energy: -1.531 local terms energy: -372.353423 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -117.906 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1346.853296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.853296 (E_RNA) where: Base-Base interactions energy: -828.570 where: short stacking energy: -348.064 Base-Backbone interact. energy: -0.214 local terms energy: -338.069538 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -101.830 Dist. restrs. and SS energy: -180.000 (S_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: 436 Temperature: 1.050000 Total energy: -1310.096145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.096145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.896145 (E_RNA) where: Base-Base interactions energy: -781.364 where: short stacking energy: -334.920 Base-Backbone interact. energy: -0.117 local terms energy: -350.414461 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -65.990 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -49.029 tors. eta vs tors. theta energy: -102.334 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1224.819945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.819945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.619945 (E_RNA) where: Base-Base interactions energy: -718.560 where: short stacking energy: -310.320 Base-Backbone interact. energy: -1.522 local terms energy: -326.538038 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -47.746 tors. eta vs tors. theta energy: -87.973 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1037.535411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.535411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.535411 (E_RNA) where: Base-Base interactions energy: -567.094 where: short stacking energy: -259.123 Base-Backbone interact. energy: -0.527 local terms energy: -289.914997 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -73.172 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: -180.000 (S_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: 436 Temperature: 1.200000 Total energy: -1018.022146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.022146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.822146 (E_RNA) where: Base-Base interactions energy: -563.155 where: short stacking energy: -248.369 Base-Backbone interact. energy: -0.564 local terms energy: -276.103217 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1003.394506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.394506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.394506 (E_RNA) where: Base-Base interactions energy: -562.168 where: short stacking energy: -228.029 Base-Backbone interact. energy: -0.196 local terms energy: -270.030365 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -979.594145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.594145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.994145 (E_RNA) where: Base-Base interactions energy: -529.561 where: short stacking energy: -222.711 Base-Backbone interact. energy: -0.092 local terms energy: -284.341336 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -796.756996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.756996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.756996 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -196.954 Base-Backbone interact. energy: -2.401 local terms energy: -253.479436 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1441.622819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.622819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.422819 (E_RNA) where: Base-Base interactions energy: -870.399 where: short stacking energy: -392.790 Base-Backbone interact. energy: 0.973 local terms energy: -393.997135 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -70.403 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -60.010 tors. eta vs tors. theta energy: -122.489 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1408.560892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.560892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.560892 (E_RNA) where: Base-Base interactions energy: -845.649 where: short stacking energy: -358.745 Base-Backbone interact. energy: -0.337 local terms energy: -382.574693 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -116.142 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1346.146262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.146262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.946262 (E_RNA) where: Base-Base interactions energy: -811.693 where: short stacking energy: -350.709 Base-Backbone interact. energy: 2.352 local terms energy: -358.604737 where: bonds (distance) C4'-P energy: -66.255 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -76.090 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -107.107 Dist. restrs. and SS energy: -178.200 (S_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: 437 Temperature: 1.050000 Total energy: -1278.871642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.871642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.871642 (E_RNA) where: Base-Base interactions energy: -776.411 where: short stacking energy: -326.616 Base-Backbone interact. energy: -0.695 local terms energy: -321.765594 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -97.414 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1219.586025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.586025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.186025 (E_RNA) where: Base-Base interactions energy: -715.115 where: short stacking energy: -308.316 Base-Backbone interact. energy: -0.487 local terms energy: -327.583559 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -92.557 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1074.972196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.972196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.372196 (E_RNA) where: Base-Base interactions energy: -596.335 where: short stacking energy: -252.475 Base-Backbone interact. energy: -0.504 local terms energy: -303.533088 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -67.960 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: -174.600 (S_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: 437 Temperature: 1.200000 Total energy: -1041.002870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.002870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.402870 (E_RNA) where: Base-Base interactions energy: -583.365 where: short stacking energy: -259.053 Base-Backbone interact. energy: -0.368 local terms energy: -282.669939 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -72.664 Dist. restrs. and SS energy: -174.600 (S_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: -995.797778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.797778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.397778 (E_RNA) where: Base-Base interactions energy: -550.780 where: short stacking energy: -220.489 Base-Backbone interact. energy: -1.482 local terms energy: -267.135811 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -978.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.563636 (E_RNA) where: Base-Base interactions energy: -539.396 where: short stacking energy: -224.329 Base-Backbone interact. energy: -0.538 local terms energy: -263.629814 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -792.357587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.357587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.757587 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -185.158 Base-Backbone interact. energy: -0.621 local terms energy: -233.483461 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: -120.600 (S_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: -1422.671004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.671004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.671004 (E_RNA) where: Base-Base interactions energy: -861.845 where: short stacking energy: -382.845 Base-Backbone interact. energy: 0.364 local terms energy: -381.189569 where: bonds (distance) C4'-P energy: -76.096 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -54.309 tors. eta vs tors. theta energy: -114.806 Dist. restrs. and SS energy: -180.000 (S_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: 438 Temperature: 0.950000 Total energy: -1418.665446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.665446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.665446 (E_RNA) where: Base-Base interactions energy: -856.036 where: short stacking energy: -377.459 Base-Backbone interact. energy: -0.361 local terms energy: -382.268553 where: bonds (distance) C4'-P energy: -66.036 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -77.919 flat angles P-C4'-P energy: -56.859 tors. eta vs tors. theta energy: -116.173 Dist. restrs. and SS energy: -180.000 (S_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: 438 Temperature: 1.000000 Total energy: -1313.275062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.275062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.275062 (E_RNA) where: Base-Base interactions energy: -773.505 where: short stacking energy: -344.211 Base-Backbone interact. energy: -0.231 local terms energy: -359.539739 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -109.292 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1325.746967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.746967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.546967 (E_RNA) where: Base-Base interactions energy: -790.819 where: short stacking energy: -337.789 Base-Backbone interact. energy: 0.705 local terms energy: -357.432482 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -65.399 flat angles C4'-P-C4' energy: -70.007 flat angles P-C4'-P energy: -53.443 tors. eta vs tors. theta energy: -107.594 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1226.233744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.233744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.033744 (E_RNA) where: Base-Base interactions energy: -729.742 where: short stacking energy: -315.117 Base-Backbone interact. energy: 2.647 local terms energy: -320.939137 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -65.005 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -93.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1080.082097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.082097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.082097 (E_RNA) where: Base-Base interactions energy: -603.154 where: short stacking energy: -269.036 Base-Backbone interact. energy: 1.773 local terms energy: -298.701648 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: -180.000 (S_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: 438 Temperature: 1.200000 Total energy: -1024.688664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.688664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.088664 (E_RNA) where: Base-Base interactions energy: -566.109 where: short stacking energy: -250.150 Base-Backbone interact. energy: -1.605 local terms energy: -282.374359 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: -174.600 (S_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: -1023.306344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.306344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.706344 (E_RNA) where: Base-Base interactions energy: -584.606 where: short stacking energy: -254.942 Base-Backbone interact. energy: 1.417 local terms energy: -265.517375 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -995.774463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.774463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.374463 (E_RNA) where: Base-Base interactions energy: -560.530 where: short stacking energy: -246.144 Base-Backbone interact. energy: 0.858 local terms energy: -259.703007 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -65.026 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -802.455926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.455926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.855926 (E_RNA) where: Base-Base interactions energy: -486.465 where: short stacking energy: -202.915 Base-Backbone interact. energy: 3.663 local terms energy: -199.053563 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: -120.600 (S_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: -1438.552703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.552703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.552703 (E_RNA) where: Base-Base interactions energy: -877.262 where: short stacking energy: -376.726 Base-Backbone interact. energy: -1.462 local terms energy: -379.828425 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -53.327 tors. eta vs tors. theta energy: -120.359 Dist. restrs. and SS energy: -180.000 (S_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: 439 Temperature: 0.950000 Total energy: -1415.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.340326 (E_RNA) where: Base-Base interactions energy: -854.915 where: short stacking energy: -378.644 Base-Backbone interact. energy: -0.672 local terms energy: -381.753593 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -70.361 flat angles C4'-P-C4' energy: -77.837 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -120.261 Dist. restrs. and SS energy: -178.200 (S_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: 439 Temperature: 1.000000 Total energy: -1338.006097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.006097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.806097 (E_RNA) where: Base-Base interactions energy: -822.497 where: short stacking energy: -350.592 Base-Backbone interact. energy: -0.881 local terms energy: -336.428078 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -74.774 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -101.901 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1282.881962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.881962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.681962 (E_RNA) where: Base-Base interactions energy: -769.769 where: short stacking energy: -327.726 Base-Backbone interact. energy: -0.581 local terms energy: -334.332276 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -102.389 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1223.487138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.487138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.087138 (E_RNA) where: Base-Base interactions energy: -701.826 where: short stacking energy: -305.928 Base-Backbone interact. energy: -1.269 local terms energy: -343.992205 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -70.003 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -97.489 Dist. restrs. and SS energy: -176.400 (S_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: 439 Temperature: 1.150000 Total energy: -1080.387096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.387096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.987096 (E_RNA) where: Base-Base interactions energy: -605.175 where: short stacking energy: -269.624 Base-Backbone interact. energy: -2.071 local terms energy: -296.740744 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1020.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.717196 (E_RNA) where: Base-Base interactions energy: -551.912 where: short stacking energy: -241.179 Base-Backbone interact. energy: -1.070 local terms energy: -290.735569 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -73.982 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1011.238718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.238718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.038718 (E_RNA) where: Base-Base interactions energy: -552.218 where: short stacking energy: -234.988 Base-Backbone interact. energy: -0.836 local terms energy: -279.984672 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -986.112672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.112672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.912672 (E_RNA) where: Base-Base interactions energy: -540.234 where: short stacking energy: -231.636 Base-Backbone interact. energy: -1.742 local terms energy: -265.937163 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -62.423 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -798.323358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.323358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.123358 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -189.866 Base-Backbone interact. energy: -0.845 local terms energy: -234.559810 where: bonds (distance) C4'-P energy: -66.204 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1439.754150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.754150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.554150 (E_RNA) where: Base-Base interactions energy: -866.821 where: short stacking energy: -378.862 Base-Backbone interact. energy: -0.118 local terms energy: -394.615222 where: bonds (distance) C4'-P energy: -73.382 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -119.006 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1422.412192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.412192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.412192 (E_RNA) where: Base-Base interactions energy: -858.589 where: short stacking energy: -377.110 Base-Backbone interact. energy: -0.125 local terms energy: -383.698072 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -66.882 flat angles C4'-P-C4' energy: -81.512 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -119.645 Dist. restrs. and SS energy: -180.000 (S_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: 440 Temperature: 1.000000 Total energy: -1382.178324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.178324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.178324 (E_RNA) where: Base-Base interactions energy: -809.520 where: short stacking energy: -350.425 Base-Backbone interact. energy: -2.822 local terms energy: -389.836812 where: bonds (distance) C4'-P energy: -65.731 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -111.013 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1245.267842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.267842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.867842 (E_RNA) where: Base-Base interactions energy: -728.078 where: short stacking energy: -315.641 Base-Backbone interact. energy: -1.866 local terms energy: -338.923478 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -96.810 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1219.067612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.067612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.867612 (E_RNA) where: Base-Base interactions energy: -702.799 where: short stacking energy: -306.306 Base-Backbone interact. energy: -1.089 local terms energy: -336.980380 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -92.616 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1088.275233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.275233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.475233 (E_RNA) where: Base-Base interactions energy: -630.240 where: short stacking energy: -273.821 Base-Backbone interact. energy: -0.571 local terms energy: -284.665219 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1021.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.666212 (E_RNA) where: Base-Base interactions energy: -561.600 where: short stacking energy: -242.173 Base-Backbone interact. energy: 0.007 local terms energy: -282.072931 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1030.430839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.430839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.030839 (E_RNA) where: Base-Base interactions energy: -575.416 where: short stacking energy: -248.783 Base-Backbone interact. energy: -0.872 local terms energy: -286.742279 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -981.897290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.897290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.297290 (E_RNA) where: Base-Base interactions energy: -541.647 where: short stacking energy: -229.468 Base-Backbone interact. energy: -0.740 local terms energy: -264.910645 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -810.670016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.670016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.470016 (E_RNA) where: Base-Base interactions energy: -470.676 where: short stacking energy: -197.183 Base-Backbone interact. energy: 1.961 local terms energy: -217.755800 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1424.656267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.656267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.656267 (E_RNA) where: Base-Base interactions energy: -856.339 where: short stacking energy: -369.399 Base-Backbone interact. energy: -2.254 local terms energy: -386.062993 where: bonds (distance) C4'-P energy: -66.621 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -56.484 tors. eta vs tors. theta energy: -119.466 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1420.199703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.199703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.799703 (E_RNA) where: Base-Base interactions energy: -880.218 where: short stacking energy: -379.128 Base-Backbone interact. energy: -1.070 local terms energy: -362.511557 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -73.280 flat angles P-C4'-P energy: -43.661 tors. eta vs tors. theta energy: -115.896 Dist. restrs. and SS energy: -176.400 (S_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: 441 Temperature: 1.000000 Total energy: -1353.132027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.132027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.932027 (E_RNA) where: Base-Base interactions energy: -825.032 where: short stacking energy: -362.652 Base-Backbone interact. energy: -0.731 local terms energy: -349.168902 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -107.475 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1276.719432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.719432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.719432 (E_RNA) where: Base-Base interactions energy: -743.316 where: short stacking energy: -309.526 Base-Backbone interact. energy: -0.687 local terms energy: -352.715909 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -78.119 flat angles C4'-P-C4' energy: -75.437 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -95.704 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1221.187321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.187321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.187321 (E_RNA) where: Base-Base interactions energy: -714.695 where: short stacking energy: -313.787 Base-Backbone interact. energy: -0.150 local terms energy: -326.342339 where: bonds (distance) C4'-P energy: -65.700 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -91.621 Dist. restrs. and SS energy: -180.000 (S_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: 441 Temperature: 1.150000 Total energy: -1083.963838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.963838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.763838 (E_RNA) where: Base-Base interactions energy: -611.728 where: short stacking energy: -261.217 Base-Backbone interact. energy: 0.251 local terms energy: -294.287379 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1021.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.068256 (E_RNA) where: Base-Base interactions energy: -557.639 where: short stacking energy: -231.367 Base-Backbone interact. energy: -0.573 local terms energy: -286.855732 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: -176.400 (S_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: -994.270649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.270649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.870649 (E_RNA) where: Base-Base interactions energy: -555.910 where: short stacking energy: -238.608 Base-Backbone interact. energy: 0.722 local terms energy: -262.682328 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1005.457594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.457594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.057594 (E_RNA) where: Base-Base interactions energy: -553.219 where: short stacking energy: -241.086 Base-Backbone interact. energy: -0.753 local terms energy: -275.085397 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -823.829541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.829541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.629541 (E_RNA) where: Base-Base interactions energy: -450.877 where: short stacking energy: -185.531 Base-Backbone interact. energy: 0.115 local terms energy: -257.867266 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1436.482963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.482963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.082963 (E_RNA) where: Base-Base interactions energy: -868.914 where: short stacking energy: -371.927 Base-Backbone interact. energy: -0.268 local terms energy: -390.901008 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -78.523 flat angles P-C4'-P energy: -57.197 tors. eta vs tors. theta energy: -117.125 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1424.602443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.602443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.602443 (E_RNA) where: Base-Base interactions energy: -869.282 where: short stacking energy: -363.022 Base-Backbone interact. energy: -0.511 local terms energy: -374.810387 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -50.409 tors. eta vs tors. theta energy: -113.047 Dist. restrs. and SS energy: -180.000 (S_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: 442 Temperature: 1.000000 Total energy: -1369.891013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.891013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.891013 (E_RNA) where: Base-Base interactions energy: -806.215 where: short stacking energy: -354.856 Base-Backbone interact. energy: -0.324 local terms energy: -383.351732 where: bonds (distance) C4'-P energy: -65.640 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -75.021 flat angles P-C4'-P energy: -56.755 tors. eta vs tors. theta energy: -111.608 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1329.616861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.616861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.616861 (E_RNA) where: Base-Base interactions energy: -796.604 where: short stacking energy: -348.266 Base-Backbone interact. energy: -0.226 local terms energy: -352.787085 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -77.192 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -107.319 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1207.519414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.519414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.519414 (E_RNA) where: Base-Base interactions energy: -701.170 where: short stacking energy: -306.804 Base-Backbone interact. energy: -1.296 local terms energy: -325.053513 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -73.997 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -87.824 Dist. restrs. and SS energy: -180.000 (S_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: 442 Temperature: 1.150000 Total energy: -1102.676168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.676168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.676168 (E_RNA) where: Base-Base interactions energy: -627.862 where: short stacking energy: -290.983 Base-Backbone interact. energy: -0.070 local terms energy: -294.744045 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -86.365 Dist. restrs. and SS energy: -180.000 (S_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: -1060.552823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.552823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.152823 (E_RNA) where: Base-Base interactions energy: -610.990 where: short stacking energy: -257.085 Base-Backbone interact. energy: 0.701 local terms energy: -273.864464 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: -176.400 (S_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: -1021.140016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.140016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.540016 (E_RNA) where: Base-Base interactions energy: -561.158 where: short stacking energy: -251.905 Base-Backbone interact. energy: -0.115 local terms energy: -294.267107 where: bonds (distance) C4'-P energy: -62.024 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -985.727395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.727395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.327395 (E_RNA) where: Base-Base interactions energy: -539.232 where: short stacking energy: -229.922 Base-Backbone interact. energy: -0.640 local terms energy: -269.455357 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -803.962520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.962520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.362520 (E_RNA) where: Base-Base interactions energy: -462.045 where: short stacking energy: -182.432 Base-Backbone interact. energy: -0.383 local terms energy: -220.934340 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: -120.600 (S_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: 443 Temperature: 0.900000 Total energy: -1459.903992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.903992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.903992 (E_RNA) where: Base-Base interactions energy: -880.780 where: short stacking energy: -384.743 Base-Backbone interact. energy: 0.001 local terms energy: -399.125125 where: bonds (distance) C4'-P energy: -68.164 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -83.518 flat angles P-C4'-P energy: -62.708 tors. eta vs tors. theta energy: -120.613 Dist. restrs. and SS energy: -180.000 (S_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: 443 Temperature: 0.950000 Total energy: -1431.624176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.824176 (E_RNA) where: Base-Base interactions energy: -872.901 where: short stacking energy: -377.302 Base-Backbone interact. energy: -0.828 local terms energy: -385.095148 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -69.603 flat angles C4'-P-C4' energy: -82.035 flat angles P-C4'-P energy: -50.712 tors. eta vs tors. theta energy: -118.034 Dist. restrs. and SS energy: -172.800 (S_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: 443 Temperature: 1.000000 Total energy: -1377.777666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.777666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.777666 (E_RNA) where: Base-Base interactions energy: -820.530 where: short stacking energy: -367.327 Base-Backbone interact. energy: -0.204 local terms energy: -377.043150 where: bonds (distance) C4'-P energy: -76.378 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -117.248 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1313.012988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.012988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.612988 (E_RNA) where: Base-Base interactions energy: -771.698 where: short stacking energy: -330.030 Base-Backbone interact. energy: -0.599 local terms energy: -364.316797 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -82.020 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -107.362 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1209.597007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.597007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.197007 (E_RNA) where: Base-Base interactions energy: -717.798 where: short stacking energy: -299.444 Base-Backbone interact. energy: 3.330 local terms energy: -318.728687 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -81.012 Dist. restrs. and SS energy: -176.400 (S_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: 443 Temperature: 1.150000 Total energy: -1099.531844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.531844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.531844 (E_RNA) where: Base-Base interactions energy: -609.119 where: short stacking energy: -261.818 Base-Backbone interact. energy: -2.016 local terms energy: -308.397590 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -71.817 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -180.000 (S_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: -1039.925874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.925874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.125874 (E_RNA) where: Base-Base interactions energy: -585.964 where: short stacking energy: -255.904 Base-Backbone interact. energy: -1.605 local terms energy: -279.556409 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1024.548318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.548318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.148318 (E_RNA) where: Base-Base interactions energy: -558.218 where: short stacking energy: -259.094 Base-Backbone interact. energy: -1.498 local terms energy: -288.431958 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -74.692 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -970.384701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.384701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.984701 (E_RNA) where: Base-Base interactions energy: -538.883 where: short stacking energy: -230.327 Base-Backbone interact. energy: -2.579 local terms energy: -252.522783 where: bonds (distance) C4'-P energy: -57.843 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -767.316198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.316198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.916198 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -180.308 Base-Backbone interact. energy: 0.082 local terms energy: -223.490384 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1462.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.886579 (E_RNA) where: Base-Base interactions energy: -874.956 where: short stacking energy: -388.003 Base-Backbone interact. energy: -3.174 local terms energy: -404.756429 where: bonds (distance) C4'-P energy: -68.779 bonds (distance) P-C4' energy: -72.628 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -58.956 tors. eta vs tors. theta energy: -121.899 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1420.312894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.312894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.312894 (E_RNA) where: Base-Base interactions energy: -857.693 where: short stacking energy: -373.720 Base-Backbone interact. energy: -0.662 local terms energy: -381.958127 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -71.177 flat angles P-C4'-P energy: -63.217 tors. eta vs tors. theta energy: -120.698 Dist. restrs. and SS energy: -180.000 (S_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: 444 Temperature: 1.000000 Total energy: -1360.900007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.900007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.900007 (E_RNA) where: Base-Base interactions energy: -828.389 where: short stacking energy: -359.960 Base-Backbone interact. energy: 2.901 local terms energy: -355.412293 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -109.388 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1315.001501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.001501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.801501 (E_RNA) where: Base-Base interactions energy: -775.241 where: short stacking energy: -329.109 Base-Backbone interact. energy: -0.223 local terms energy: -361.337474 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -68.556 flat angles C4'-P-C4' energy: -73.969 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1226.714626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.714626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.714626 (E_RNA) where: Base-Base interactions energy: -746.137 where: short stacking energy: -328.594 Base-Backbone interact. energy: 0.473 local terms energy: -301.051037 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -68.212 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: -180.000 (S_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: 444 Temperature: 1.150000 Total energy: -1094.704063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.704063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.904063 (E_RNA) where: Base-Base interactions energy: -612.801 where: short stacking energy: -285.214 Base-Backbone interact. energy: -1.012 local terms energy: -308.090848 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -59.104 flat angles C4'-P-C4' energy: -69.856 flat angles P-C4'-P energy: -46.914 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1047.777799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.777799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.977799 (E_RNA) where: Base-Base interactions energy: -568.963 where: short stacking energy: -243.000 Base-Backbone interact. energy: -0.531 local terms energy: -305.484352 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1020.119705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.119705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.519705 (E_RNA) where: Base-Base interactions energy: -576.702 where: short stacking energy: -234.890 Base-Backbone interact. energy: 0.115 local terms energy: -268.933482 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: -174.600 (S_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: 444 Temperature: 1.300000 Total energy: -1005.710856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.710856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.110856 (E_RNA) where: Base-Base interactions energy: -557.344 where: short stacking energy: -231.194 Base-Backbone interact. energy: -0.805 local terms energy: -272.961552 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -796.392472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.392472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.392472 (E_RNA) where: Base-Base interactions energy: -459.836 where: short stacking energy: -205.509 Base-Backbone interact. energy: -0.641 local terms energy: -218.915312 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1471.881814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.881814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.681814 (E_RNA) where: Base-Base interactions energy: -910.285 where: short stacking energy: -395.273 Base-Backbone interact. energy: -0.151 local terms energy: -383.245741 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -55.530 tors. eta vs tors. theta energy: -123.968 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1426.838717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.838717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.638717 (E_RNA) where: Base-Base interactions energy: -860.856 where: short stacking energy: -372.423 Base-Backbone interact. energy: -0.450 local terms energy: -387.332922 where: bonds (distance) C4'-P energy: -71.978 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -76.062 flat angles P-C4'-P energy: -51.051 tors. eta vs tors. theta energy: -120.210 Dist. restrs. and SS energy: -178.200 (S_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: 445 Temperature: 1.000000 Total energy: -1351.695720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.695720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.495720 (E_RNA) where: Base-Base interactions energy: -803.528 where: short stacking energy: -354.438 Base-Backbone interact. energy: -0.504 local terms energy: -369.463648 where: bonds (distance) C4'-P energy: -64.208 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -59.359 tors. eta vs tors. theta energy: -112.448 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1293.454702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.454702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.054702 (E_RNA) where: Base-Base interactions energy: -769.893 where: short stacking energy: -342.552 Base-Backbone interact. energy: -0.902 local terms energy: -346.259555 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1249.180058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.180058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.780058 (E_RNA) where: Base-Base interactions energy: -738.485 where: short stacking energy: -327.046 Base-Backbone interact. energy: -0.392 local terms energy: -333.903090 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -49.285 tors. eta vs tors. theta energy: -92.057 Dist. restrs. and SS energy: -176.400 (S_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: 445 Temperature: 1.150000 Total energy: -1106.140041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.140041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.540041 (E_RNA) where: Base-Base interactions energy: -618.469 where: short stacking energy: -276.875 Base-Backbone interact. energy: -0.692 local terms energy: -312.379250 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -55.193 tors. eta vs tors. theta energy: -82.211 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1049.312242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.312242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.912242 (E_RNA) where: Base-Base interactions energy: -581.557 where: short stacking energy: -256.410 Base-Backbone interact. energy: 2.506 local terms energy: -293.861114 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: -176.400 (S_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: -1010.944343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.944343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.744343 (E_RNA) where: Base-Base interactions energy: -565.963 where: short stacking energy: -241.021 Base-Backbone interact. energy: 1.477 local terms energy: -268.258864 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -974.445773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.445773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.445773 (E_RNA) where: Base-Base interactions energy: -534.263 where: short stacking energy: -238.052 Base-Backbone interact. energy: 1.194 local terms energy: -261.376997 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -792.709620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.709620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.709620 (E_RNA) where: Base-Base interactions energy: -451.435 where: short stacking energy: -197.524 Base-Backbone interact. energy: -1.444 local terms energy: -222.830344 where: bonds (distance) C4'-P energy: -62.999 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1456.827515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.827515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.627515 (E_RNA) where: Base-Base interactions energy: -883.521 where: short stacking energy: -383.152 Base-Backbone interact. energy: -0.313 local terms energy: -394.794022 where: bonds (distance) C4'-P energy: -69.172 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -80.839 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -128.854 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1429.647557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.647557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.647557 (E_RNA) where: Base-Base interactions energy: -868.251 where: short stacking energy: -384.070 Base-Backbone interact. energy: -0.190 local terms energy: -381.206271 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -116.257 Dist. restrs. and SS energy: -180.000 (S_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: 446 Temperature: 1.000000 Total energy: -1363.509772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.509772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.109772 (E_RNA) where: Base-Base interactions energy: -818.411 where: short stacking energy: -366.570 Base-Backbone interact. energy: -0.254 local terms energy: -368.444395 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -69.204 flat angles C4'-P-C4' energy: -73.100 flat angles P-C4'-P energy: -53.751 tors. eta vs tors. theta energy: -117.218 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1287.147036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.147036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.947036 (E_RNA) where: Base-Base interactions energy: -767.983 where: short stacking energy: -328.735 Base-Backbone interact. energy: -0.575 local terms energy: -340.389205 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -49.791 tors. eta vs tors. theta energy: -101.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1222.584192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.584192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.384192 (E_RNA) where: Base-Base interactions energy: -719.330 where: short stacking energy: -302.275 Base-Backbone interact. energy: -0.332 local terms energy: -324.722456 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -91.565 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1095.045322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.045322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.845322 (E_RNA) where: Base-Base interactions energy: -599.021 where: short stacking energy: -270.305 Base-Backbone interact. energy: 1.237 local terms energy: -319.061275 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -76.568 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -78.131 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1026.279704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.279704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.079704 (E_RNA) where: Base-Base interactions energy: -568.019 where: short stacking energy: -256.428 Base-Backbone interact. energy: -0.240 local terms energy: -279.821112 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -70.833 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1015.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.646776 (E_RNA) where: Base-Base interactions energy: -552.406 where: short stacking energy: -239.764 Base-Backbone interact. energy: -1.479 local terms energy: -288.761312 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -69.620 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: -172.800 (S_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: 446 Temperature: 1.300000 Total energy: -967.215073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.215073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.215073 (E_RNA) where: Base-Base interactions energy: -541.783 where: short stacking energy: -234.288 Base-Backbone interact. energy: -0.972 local terms energy: -253.459794 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -775.109593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.109593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.709593 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -176.948 Base-Backbone interact. energy: 0.251 local terms energy: -238.824292 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1483.621225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.621225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.421225 (E_RNA) where: Base-Base interactions energy: -899.125 where: short stacking energy: -399.530 Base-Backbone interact. energy: -0.830 local terms energy: -405.466120 where: bonds (distance) C4'-P energy: -65.193 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -86.726 flat angles P-C4'-P energy: -57.990 tors. eta vs tors. theta energy: -124.258 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1416.895503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.895503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.495503 (E_RNA) where: Base-Base interactions energy: -855.646 where: short stacking energy: -367.997 Base-Backbone interact. energy: -0.789 local terms energy: -384.060512 where: bonds (distance) C4'-P energy: -66.975 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -79.228 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -113.886 Dist. restrs. and SS energy: -176.400 (S_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: 447 Temperature: 1.000000 Total energy: -1353.523769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.523769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.523769 (E_RNA) where: Base-Base interactions energy: -804.282 where: short stacking energy: -346.917 Base-Backbone interact. energy: -1.105 local terms energy: -368.136690 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -54.825 tors. eta vs tors. theta energy: -107.578 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1225.490097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.490097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.490097 (E_RNA) where: Base-Base interactions energy: -714.295 where: short stacking energy: -309.816 Base-Backbone interact. energy: 0.941 local terms energy: -332.136189 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -68.463 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -90.441 Dist. restrs. and SS energy: -180.000 (S_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: -1245.791452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.791452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.791452 (E_RNA) where: Base-Base interactions energy: -728.718 where: short stacking energy: -306.295 Base-Backbone interact. energy: -0.589 local terms energy: -336.484992 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -66.939 flat angles C4'-P-C4' energy: -72.886 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -100.954 Dist. restrs. and SS energy: -180.000 (S_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: 447 Temperature: 1.150000 Total energy: -1104.295138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.295138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.895138 (E_RNA) where: Base-Base interactions energy: -611.691 where: short stacking energy: -279.730 Base-Backbone interact. energy: -0.626 local terms energy: -315.577774 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -76.229 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1035.911456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.911456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.511456 (E_RNA) where: Base-Base interactions energy: -575.266 where: short stacking energy: -249.151 Base-Backbone interact. energy: -2.067 local terms energy: -282.179141 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -70.554 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1012.021477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.021477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.021477 (E_RNA) where: Base-Base interactions energy: -577.534 where: short stacking energy: -244.608 Base-Backbone interact. energy: -0.972 local terms energy: -253.515682 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: -180.000 (S_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: 447 Temperature: 1.300000 Total energy: -995.140677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.140677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.140677 (E_RNA) where: Base-Base interactions energy: -548.236 where: short stacking energy: -229.374 Base-Backbone interact. energy: -0.243 local terms energy: -266.661455 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -64.304 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -780.822626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.822626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.622626 (E_RNA) where: Base-Base interactions energy: -443.440 where: short stacking energy: -175.494 Base-Backbone interact. energy: -2.442 local terms energy: -210.741111 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1454.743772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.743772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.343772 (E_RNA) where: Base-Base interactions energy: -874.681 where: short stacking energy: -384.308 Base-Backbone interact. energy: -0.170 local terms energy: -403.493150 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -79.622 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -123.429 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1416.902886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.902886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.702886 (E_RNA) where: Base-Base interactions energy: -862.340 where: short stacking energy: -375.393 Base-Backbone interact. energy: -0.679 local terms energy: -375.683337 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -77.314 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -114.721 Dist. restrs. and SS energy: -178.200 (S_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: 448 Temperature: 1.000000 Total energy: -1360.374417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.374417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.174417 (E_RNA) where: Base-Base interactions energy: -829.888 where: short stacking energy: -359.410 Base-Backbone interact. energy: -1.496 local terms energy: -350.791277 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -76.489 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -107.240 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1247.968289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.968289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.568289 (E_RNA) where: Base-Base interactions energy: -736.206 where: short stacking energy: -321.761 Base-Backbone interact. energy: -0.602 local terms energy: -334.760538 where: bonds (distance) C4'-P energy: -64.985 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -95.714 Dist. restrs. and SS energy: -176.400 (S_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: -1275.068779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.068779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.868779 (E_RNA) where: Base-Base interactions energy: -763.584 where: short stacking energy: -322.822 Base-Backbone interact. energy: -0.589 local terms energy: -332.695341 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -100.207 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1096.265024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.265024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.065024 (E_RNA) where: Base-Base interactions energy: -614.375 where: short stacking energy: -273.565 Base-Backbone interact. energy: -0.898 local terms energy: -302.792231 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -53.576 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1052.566406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.566406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.966406 (E_RNA) where: Base-Base interactions energy: -578.720 where: short stacking energy: -276.103 Base-Backbone interact. energy: 0.382 local terms energy: -299.628438 where: bonds (distance) C4'-P energy: -69.459 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -986.919541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.919541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.319541 (E_RNA) where: Base-Base interactions energy: -544.309 where: short stacking energy: -239.307 Base-Backbone interact. energy: 1.571 local terms energy: -269.581845 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: -174.600 (S_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: 448 Temperature: 1.300000 Total energy: -1012.990618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.990618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.390618 (E_RNA) where: Base-Base interactions energy: -556.529 where: short stacking energy: -236.859 Base-Backbone interact. energy: 6.899 local terms energy: -288.760477 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -807.595752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.595752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.795752 (E_RNA) where: Base-Base interactions energy: -461.426 where: short stacking energy: -204.258 Base-Backbone interact. energy: 3.121 local terms energy: -230.490406 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1463.682248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.682248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.682248 (E_RNA) where: Base-Base interactions energy: -887.091 where: short stacking energy: -395.478 Base-Backbone interact. energy: -0.386 local terms energy: -396.204780 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -71.437 flat angles C4'-P-C4' energy: -72.275 flat angles P-C4'-P energy: -57.708 tors. eta vs tors. theta energy: -123.536 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1425.335218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.335218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.335218 (E_RNA) where: Base-Base interactions energy: -861.248 where: short stacking energy: -375.145 Base-Backbone interact. energy: -0.271 local terms energy: -383.816416 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -80.681 flat angles P-C4'-P energy: -56.763 tors. eta vs tors. theta energy: -116.970 Dist. restrs. and SS energy: -180.000 (S_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: 449 Temperature: 1.000000 Total energy: -1354.786478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.786478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.186478 (E_RNA) where: Base-Base interactions energy: -820.133 where: short stacking energy: -358.367 Base-Backbone interact. energy: -0.324 local terms energy: -359.729606 where: bonds (distance) C4'-P energy: -70.909 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -104.358 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1323.932330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.932330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.332330 (E_RNA) where: Base-Base interactions energy: -792.692 where: short stacking energy: -341.263 Base-Backbone interact. energy: -0.249 local terms energy: -356.391430 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -104.125 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1224.108198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.108198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.308198 (E_RNA) where: Base-Base interactions energy: -740.665 where: short stacking energy: -300.612 Base-Backbone interact. energy: -0.087 local terms energy: -310.556182 where: bonds (distance) C4'-P energy: -75.290 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -66.061 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -80.594 Dist. restrs. and SS energy: -172.800 (S_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: 449 Temperature: 1.150000 Total energy: -1105.801018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.801018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.401018 (E_RNA) where: Base-Base interactions energy: -623.685 where: short stacking energy: -274.153 Base-Backbone interact. energy: -0.199 local terms energy: -305.517874 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -71.934 flat angles P-C4'-P energy: -49.994 tors. eta vs tors. theta energy: -66.748 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1027.683337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.683337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.083337 (E_RNA) where: Base-Base interactions energy: -562.513 where: short stacking energy: -256.002 Base-Backbone interact. energy: -0.348 local terms energy: -290.222512 where: bonds (distance) C4'-P energy: -59.088 bonds (distance) P-C4' energy: -61.375 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -67.310 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1002.339181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.339181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.539181 (E_RNA) where: Base-Base interactions energy: -555.092 where: short stacking energy: -251.879 Base-Backbone interact. energy: 0.088 local terms energy: -274.534690 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -970.185265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.185265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.385265 (E_RNA) where: Base-Base interactions energy: -534.626 where: short stacking energy: -217.169 Base-Backbone interact. energy: -0.949 local terms energy: -261.810575 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -826.603909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.603909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.203909 (E_RNA) where: Base-Base interactions energy: -496.380 where: short stacking energy: -219.260 Base-Backbone interact. energy: -0.558 local terms energy: -207.265880 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -122.400 (S_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: 450 Temperature: 0.900000 Total energy: -1443.892556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.892556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.892556 (E_RNA) where: Base-Base interactions energy: -862.040 where: short stacking energy: -377.506 Base-Backbone interact. energy: 0.124 local terms energy: -401.976665 where: bonds (distance) C4'-P energy: -73.003 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -58.215 tors. eta vs tors. theta energy: -119.014 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1422.637806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.637806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.437806 (E_RNA) where: Base-Base interactions energy: -861.213 where: short stacking energy: -369.177 Base-Backbone interact. energy: -0.239 local terms energy: -382.985716 where: bonds (distance) C4'-P energy: -65.450 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -121.695 Dist. restrs. and SS energy: -178.200 (S_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: 450 Temperature: 1.000000 Total energy: -1349.519103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.519103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.519103 (E_RNA) where: Base-Base interactions energy: -810.058 where: short stacking energy: -345.824 Base-Backbone interact. energy: -0.147 local terms energy: -359.314335 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -112.604 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1305.513568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.513568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.513568 (E_RNA) where: Base-Base interactions energy: -784.088 where: short stacking energy: -332.285 Base-Backbone interact. energy: -0.896 local terms energy: -340.530494 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -62.801 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -102.647 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1225.554207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.554207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.754207 (E_RNA) where: Base-Base interactions energy: -748.799 where: short stacking energy: -320.403 Base-Backbone interact. energy: 0.964 local terms energy: -304.918998 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -84.655 Dist. restrs. and SS energy: -172.800 (S_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: 450 Temperature: 1.150000 Total energy: -1103.376131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.376131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.176131 (E_RNA) where: Base-Base interactions energy: -626.042 where: short stacking energy: -281.017 Base-Backbone interact. energy: -0.255 local terms energy: -298.878711 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -79.715 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1031.498205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.498205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.098205 (E_RNA) where: Base-Base interactions energy: -582.680 where: short stacking energy: -235.515 Base-Backbone interact. energy: -0.611 local terms energy: -280.807939 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -64.063 flat angles P-C4'-P energy: -50.990 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: -167.400 (S_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: -1015.859801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.859801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.259801 (E_RNA) where: Base-Base interactions energy: -555.154 where: short stacking energy: -247.219 Base-Backbone interact. energy: -1.075 local terms energy: -285.030923 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -968.404514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.404514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.404514 (E_RNA) where: Base-Base interactions energy: -522.052 where: short stacking energy: -220.061 Base-Backbone interact. energy: 0.439 local terms energy: -266.790988 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -801.332062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.332062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.932062 (E_RNA) where: Base-Base interactions energy: -447.992 where: short stacking energy: -192.766 Base-Backbone interact. energy: -2.577 local terms energy: -228.362853 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -68.364 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: -122.400 (S_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: 451 Temperature: 0.900000 Total energy: -1443.530522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.530522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.330522 (E_RNA) where: Base-Base interactions energy: -882.945 where: short stacking energy: -388.163 Base-Backbone interact. energy: -0.907 local terms energy: -381.478449 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -67.326 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -55.726 tors. eta vs tors. theta energy: -119.143 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1426.332521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.332521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.332521 (E_RNA) where: Base-Base interactions energy: -855.923 where: short stacking energy: -368.526 Base-Backbone interact. energy: -0.225 local terms energy: -390.184577 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -70.328 flat angles C4'-P-C4' energy: -77.820 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -118.520 Dist. restrs. and SS energy: -180.000 (S_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: 451 Temperature: 1.000000 Total energy: -1346.052696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.652696 (E_RNA) where: Base-Base interactions energy: -807.634 where: short stacking energy: -350.642 Base-Backbone interact. energy: -0.273 local terms energy: -361.746309 where: bonds (distance) C4'-P energy: -70.471 bonds (distance) P-C4' energy: -62.546 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -108.097 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1319.500524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.500524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.300524 (E_RNA) where: Base-Base interactions energy: -773.275 where: short stacking energy: -334.125 Base-Backbone interact. energy: -0.788 local terms energy: -367.238114 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -82.340 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -101.269 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1219.324178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.324178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.924178 (E_RNA) where: Base-Base interactions energy: -707.548 where: short stacking energy: -293.923 Base-Backbone interact. energy: 0.752 local terms energy: -336.128361 where: bonds (distance) C4'-P energy: -64.210 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -88.695 Dist. restrs. and SS energy: -176.400 (S_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: 451 Temperature: 1.150000 Total energy: -1102.809472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.809472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.809472 (E_RNA) where: Base-Base interactions energy: -605.356 where: short stacking energy: -280.567 Base-Backbone interact. energy: -0.886 local terms energy: -316.567891 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -71.222 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -86.885 Dist. restrs. and SS energy: -180.000 (S_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: -1014.273468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.273468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.273468 (E_RNA) where: Base-Base interactions energy: -563.409 where: short stacking energy: -242.082 Base-Backbone interact. energy: 5.052 local terms energy: -275.917141 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1005.694132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.694132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.094132 (E_RNA) where: Base-Base interactions energy: -546.632 where: short stacking energy: -238.145 Base-Backbone interact. energy: -0.460 local terms energy: -284.003099 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: -174.600 (S_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: 451 Temperature: 1.300000 Total energy: -975.970603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.970603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.170603 (E_RNA) where: Base-Base interactions energy: -532.442 where: short stacking energy: -229.711 Base-Backbone interact. energy: -1.169 local terms energy: -269.559845 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -72.101 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -795.749601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.749601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.349601 (E_RNA) where: Base-Base interactions energy: -446.538 where: short stacking energy: -195.248 Base-Backbone interact. energy: -0.417 local terms energy: -235.394344 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: -113.400 (S_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: -1448.256240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.256240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.056240 (E_RNA) where: Base-Base interactions energy: -884.719 where: short stacking energy: -380.859 Base-Backbone interact. energy: -0.502 local terms energy: -384.835334 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -84.026 flat angles P-C4'-P energy: -57.848 tors. eta vs tors. theta energy: -118.217 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1430.465815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.465815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.465815 (E_RNA) where: Base-Base interactions energy: -871.626 where: short stacking energy: -376.167 Base-Backbone interact. energy: -0.601 local terms energy: -378.237955 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -124.498 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1350.553627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.553627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.153627 (E_RNA) where: Base-Base interactions energy: -823.812 where: short stacking energy: -351.963 Base-Backbone interact. energy: -1.673 local terms energy: -348.668851 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -107.688 Dist. restrs. and SS energy: -176.400 (S_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: 452 Temperature: 1.050000 Total energy: -1322.564901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.564901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.564901 (E_RNA) where: Base-Base interactions energy: -790.070 where: short stacking energy: -353.067 Base-Backbone interact. energy: -0.453 local terms energy: -352.041908 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -69.961 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -113.990 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1224.176615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.176615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.976615 (E_RNA) where: Base-Base interactions energy: -713.272 where: short stacking energy: -299.851 Base-Backbone interact. energy: -1.768 local terms energy: -330.936698 where: bonds (distance) C4'-P energy: -67.404 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1157.087814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.087814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.487814 (E_RNA) where: Base-Base interactions energy: -674.356 where: short stacking energy: -295.132 Base-Backbone interact. energy: 0.163 local terms energy: -308.294967 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -85.969 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1045.232072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.232072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.832072 (E_RNA) where: Base-Base interactions energy: -588.260 where: short stacking energy: -265.346 Base-Backbone interact. energy: -0.655 local terms energy: -279.916553 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -61.372 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1007.131285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.131285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.131285 (E_RNA) where: Base-Base interactions energy: -547.467 where: short stacking energy: -241.587 Base-Backbone interact. energy: -0.357 local terms energy: -288.306801 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: -171.000 (S_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: 452 Temperature: 1.300000 Total energy: -986.426784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.426784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.826784 (E_RNA) where: Base-Base interactions energy: -544.730 where: short stacking energy: -227.509 Base-Backbone interact. energy: -1.130 local terms energy: -265.966442 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -794.767883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.767883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.567883 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -176.768 Base-Backbone interact. energy: 0.351 local terms energy: -235.903752 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1435.622800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.622800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.422800 (E_RNA) where: Base-Base interactions energy: -858.524 where: short stacking energy: -373.727 Base-Backbone interact. energy: -0.319 local terms energy: -398.580548 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -68.432 flat angles C4'-P-C4' energy: -86.012 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -115.366 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1402.044844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.044844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.844844 (E_RNA) where: Base-Base interactions energy: -860.705 where: short stacking energy: -371.197 Base-Backbone interact. energy: -0.310 local terms energy: -362.830005 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -60.498 tors. eta vs tors. theta energy: -114.284 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1368.410466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.410466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.010466 (E_RNA) where: Base-Base interactions energy: -827.389 where: short stacking energy: -363.215 Base-Backbone interact. energy: -0.607 local terms energy: -364.014992 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -110.503 Dist. restrs. and SS energy: -176.400 (S_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: 453 Temperature: 1.050000 Total energy: -1322.567101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.567101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.967101 (E_RNA) where: Base-Base interactions energy: -802.563 where: short stacking energy: -345.504 Base-Backbone interact. energy: -0.024 local terms energy: -345.379969 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -106.503 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1230.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.207589 (E_RNA) where: Base-Base interactions energy: -726.739 where: short stacking energy: -300.976 Base-Backbone interact. energy: -1.735 local terms energy: -332.733357 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -54.051 tors. eta vs tors. theta energy: -91.397 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1132.907765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.907765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.707765 (E_RNA) where: Base-Base interactions energy: -623.254 where: short stacking energy: -297.480 Base-Backbone interact. energy: -0.230 local terms energy: -331.224057 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -71.009 flat angles P-C4'-P energy: -50.259 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1006.629268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.629268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.429268 (E_RNA) where: Base-Base interactions energy: -554.533 where: short stacking energy: -238.050 Base-Backbone interact. energy: -0.780 local terms energy: -273.115651 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1018.398997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.398997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.798997 (E_RNA) where: Base-Base interactions energy: -567.543 where: short stacking energy: -250.832 Base-Backbone interact. energy: 2.989 local terms energy: -279.245641 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -50.735 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: -174.600 (S_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: 453 Temperature: 1.300000 Total energy: -979.795821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.795821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.195821 (E_RNA) where: Base-Base interactions energy: -537.578 where: short stacking energy: -221.603 Base-Backbone interact. energy: -1.333 local terms energy: -266.284968 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -793.063276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.063276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.063276 (E_RNA) where: Base-Base interactions energy: -458.816 where: short stacking energy: -194.096 Base-Backbone interact. energy: 1.505 local terms energy: -227.752997 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: -108.000 (S_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: 454 Temperature: 0.900000 Total energy: -1441.812761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.812761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.812761 (E_RNA) where: Base-Base interactions energy: -871.770 where: short stacking energy: -375.478 Base-Backbone interact. energy: -0.180 local terms energy: -389.862395 where: bonds (distance) C4'-P energy: -71.722 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -122.652 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1420.425260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.425260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.425260 (E_RNA) where: Base-Base interactions energy: -854.399 where: short stacking energy: -381.914 Base-Backbone interact. energy: -0.227 local terms energy: -385.799759 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -82.861 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -122.330 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1366.448197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.448197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.248197 (E_RNA) where: Base-Base interactions energy: -820.676 where: short stacking energy: -342.786 Base-Backbone interact. energy: -0.248 local terms energy: -367.323775 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -78.176 flat angles P-C4'-P energy: -52.535 tors. eta vs tors. theta energy: -109.243 Dist. restrs. and SS energy: -178.200 (S_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: 454 Temperature: 1.050000 Total energy: -1318.581572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.581572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.381572 (E_RNA) where: Base-Base interactions energy: -790.580 where: short stacking energy: -343.315 Base-Backbone interact. energy: 0.825 local terms energy: -350.626350 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -107.066 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1252.721196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.721196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.721196 (E_RNA) where: Base-Base interactions energy: -758.702 where: short stacking energy: -326.030 Base-Backbone interact. energy: 1.778 local terms energy: -315.797455 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -63.036 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -97.221 Dist. restrs. and SS energy: -180.000 (S_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: 454 Temperature: 1.150000 Total energy: -1100.632812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.632812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.632812 (E_RNA) where: Base-Base interactions energy: -602.131 where: short stacking energy: -267.566 Base-Backbone interact. energy: 0.291 local terms energy: -318.792668 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -72.157 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1019.696512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.696512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.296512 (E_RNA) where: Base-Base interactions energy: -564.086 where: short stacking energy: -254.457 Base-Backbone interact. energy: 0.144 local terms energy: -279.354565 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1028.130887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.130887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.930887 (E_RNA) where: Base-Base interactions energy: -549.784 where: short stacking energy: -237.891 Base-Backbone interact. energy: -0.715 local terms energy: -299.431880 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -984.180251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.180251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.180251 (E_RNA) where: Base-Base interactions energy: -547.514 where: short stacking energy: -231.569 Base-Backbone interact. energy: -0.707 local terms energy: -264.958666 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -775.793887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.793887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.593887 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -199.387 Base-Backbone interact. energy: 5.888 local terms energy: -224.228079 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1454.462520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.462520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.062520 (E_RNA) where: Base-Base interactions energy: -874.128 where: short stacking energy: -373.147 Base-Backbone interact. energy: -0.086 local terms energy: -403.848823 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -78.974 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -58.271 tors. eta vs tors. theta energy: -122.073 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1397.019358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.019358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.619358 (E_RNA) where: Base-Base interactions energy: -846.461 where: short stacking energy: -368.087 Base-Backbone interact. energy: -0.871 local terms energy: -373.287066 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -113.977 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1352.199800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.199800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.199800 (E_RNA) where: Base-Base interactions energy: -823.840 where: short stacking energy: -355.019 Base-Backbone interact. energy: -0.295 local terms energy: -348.065029 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -109.148 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1346.944984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.944984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.544984 (E_RNA) where: Base-Base interactions energy: -812.764 where: short stacking energy: -363.804 Base-Backbone interact. energy: -0.049 local terms energy: -357.732877 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -74.331 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -115.837 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1198.240774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.240774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.440774 (E_RNA) where: Base-Base interactions energy: -700.173 where: short stacking energy: -304.357 Base-Backbone interact. energy: -0.939 local terms energy: -324.329238 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -58.616 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: -172.800 (S_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: 455 Temperature: 1.150000 Total energy: -1117.716155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.716155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.316155 (E_RNA) where: Base-Base interactions energy: -624.022 where: short stacking energy: -285.244 Base-Backbone interact. energy: -0.434 local terms energy: -316.860874 where: bonds (distance) C4'-P energy: -60.903 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -84.388 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1034.333625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.333625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.933625 (E_RNA) where: Base-Base interactions energy: -573.264 where: short stacking energy: -249.693 Base-Backbone interact. energy: -1.646 local terms energy: -283.023566 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1014.648600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.648600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.648600 (E_RNA) where: Base-Base interactions energy: -571.982 where: short stacking energy: -252.331 Base-Backbone interact. energy: 0.524 local terms energy: -272.190047 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -978.697681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.697681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.297681 (E_RNA) where: Base-Base interactions energy: -528.061 where: short stacking energy: -229.753 Base-Backbone interact. energy: -0.999 local terms energy: -273.237457 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -782.630003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.630003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.030003 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -187.893 Base-Backbone interact. energy: -2.079 local terms energy: -213.422580 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -120.600 (S_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: -1475.362409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.362409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.362409 (E_RNA) where: Base-Base interactions energy: -888.821 where: short stacking energy: -379.313 Base-Backbone interact. energy: 0.345 local terms energy: -406.886215 where: bonds (distance) C4'-P energy: -78.344 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -78.340 flat angles P-C4'-P energy: -52.865 tors. eta vs tors. theta energy: -120.948 Dist. restrs. and SS energy: -180.000 (S_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: 456 Temperature: 0.950000 Total energy: -1416.944465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.944465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.744465 (E_RNA) where: Base-Base interactions energy: -846.779 where: short stacking energy: -373.351 Base-Backbone interact. energy: 1.378 local terms energy: -393.343204 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -83.617 flat angles P-C4'-P energy: -57.221 tors. eta vs tors. theta energy: -122.414 Dist. restrs. and SS energy: -178.200 (S_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: 456 Temperature: 1.000000 Total energy: -1341.578925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.578925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.378925 (E_RNA) where: Base-Base interactions energy: -810.176 where: short stacking energy: -350.703 Base-Backbone interact. energy: 2.268 local terms energy: -355.471602 where: bonds (distance) C4'-P energy: -65.785 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -104.338 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1340.394189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.394189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.394189 (E_RNA) where: Base-Base interactions energy: -807.857 where: short stacking energy: -330.075 Base-Backbone interact. energy: -0.955 local terms energy: -351.582267 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -69.408 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -109.355 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1219.112397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.112397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.112397 (E_RNA) where: Base-Base interactions energy: -708.692 where: short stacking energy: -302.839 Base-Backbone interact. energy: -0.334 local terms energy: -330.085905 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -89.320 Dist. restrs. and SS energy: -180.000 (S_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: 456 Temperature: 1.150000 Total energy: -1071.637939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.637939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.237939 (E_RNA) where: Base-Base interactions energy: -600.223 where: short stacking energy: -271.166 Base-Backbone interact. energy: -1.068 local terms energy: -293.946688 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -71.201 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: -176.400 (S_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: 456 Temperature: 1.200000 Total energy: -1045.380815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.380815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.180815 (E_RNA) where: Base-Base interactions energy: -565.293 where: short stacking energy: -235.978 Base-Backbone interact. energy: 1.349 local terms energy: -303.237172 where: bonds (distance) C4'-P energy: -65.320 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -73.208 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1022.154717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.154717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.954717 (E_RNA) where: Base-Base interactions energy: -555.330 where: short stacking energy: -240.025 Base-Backbone interact. energy: 1.188 local terms energy: -289.812810 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -952.164621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.164621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.364621 (E_RNA) where: Base-Base interactions energy: -535.782 where: short stacking energy: -227.437 Base-Backbone interact. energy: -0.932 local terms energy: -242.649903 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -780.105981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.105981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.505981 (E_RNA) where: Base-Base interactions energy: -453.499 where: short stacking energy: -197.662 Base-Backbone interact. energy: -1.865 local terms energy: -204.141451 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: -120.600 (S_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: -1450.479102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.479102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.279102 (E_RNA) where: Base-Base interactions energy: -870.721 where: short stacking energy: -371.435 Base-Backbone interact. energy: -0.786 local terms energy: -400.772495 where: bonds (distance) C4'-P energy: -76.029 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -78.438 flat angles P-C4'-P energy: -61.348 tors. eta vs tors. theta energy: -116.296 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1425.608043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.608043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.608043 (E_RNA) where: Base-Base interactions energy: -871.977 where: short stacking energy: -383.906 Base-Backbone interact. energy: -1.160 local terms energy: -372.471115 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -119.660 Dist. restrs. and SS energy: -180.000 (S_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: 457 Temperature: 1.000000 Total energy: -1331.381793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.381793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.181793 (E_RNA) where: Base-Base interactions energy: -800.077 where: short stacking energy: -325.383 Base-Backbone interact. energy: -0.241 local terms energy: -352.863523 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -74.449 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -95.623 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1308.849159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.849159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.849159 (E_RNA) where: Base-Base interactions energy: -771.289 where: short stacking energy: -330.945 Base-Backbone interact. energy: -0.393 local terms energy: -357.166811 where: bonds (distance) C4'-P energy: -70.457 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -71.796 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -102.457 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1220.933070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.933070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.533070 (E_RNA) where: Base-Base interactions energy: -721.598 where: short stacking energy: -308.957 Base-Backbone interact. energy: -0.716 local terms energy: -322.218824 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -98.393 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1087.608893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.608893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.408893 (E_RNA) where: Base-Base interactions energy: -610.444 where: short stacking energy: -253.204 Base-Backbone interact. energy: -1.151 local terms energy: -297.813608 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1094.914577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.914577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.514577 (E_RNA) where: Base-Base interactions energy: -610.633 where: short stacking energy: -260.569 Base-Backbone interact. energy: -0.866 local terms energy: -307.015460 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -76.017 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1026.463863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.463863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.263863 (E_RNA) where: Base-Base interactions energy: -581.908 where: short stacking energy: -260.744 Base-Backbone interact. energy: -0.812 local terms energy: -265.544178 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -986.592249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.592249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.592249 (E_RNA) where: Base-Base interactions energy: -547.614 where: short stacking energy: -231.261 Base-Backbone interact. energy: -0.418 local terms energy: -258.560668 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -757.234569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.234569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.634569 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.311 local terms energy: -217.092743 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1423.585050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.585050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.585050 (E_RNA) where: Base-Base interactions energy: -853.755 where: short stacking energy: -372.361 Base-Backbone interact. energy: -0.036 local terms energy: -389.794104 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -79.038 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -115.895 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1433.247730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.247730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.247730 (E_RNA) where: Base-Base interactions energy: -863.602 where: short stacking energy: -369.184 Base-Backbone interact. energy: -0.670 local terms energy: -388.975521 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -50.933 tors. eta vs tors. theta energy: -128.283 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1336.081159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.081159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.881159 (E_RNA) where: Base-Base interactions energy: -796.754 where: short stacking energy: -357.664 Base-Backbone interact. energy: -0.225 local terms energy: -360.902265 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -109.559 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1317.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.963423 (E_RNA) where: Base-Base interactions energy: -794.611 where: short stacking energy: -352.124 Base-Backbone interact. energy: -0.875 local terms energy: -347.477412 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -70.495 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -110.208 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1218.730941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.730941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.330941 (E_RNA) where: Base-Base interactions energy: -718.837 where: short stacking energy: -321.312 Base-Backbone interact. energy: -0.415 local terms energy: -323.078687 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -69.141 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -98.384 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1079.236126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.236126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.236126 (E_RNA) where: Base-Base interactions energy: -605.389 where: short stacking energy: -282.156 Base-Backbone interact. energy: 0.775 local terms energy: -294.621862 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: -180.000 (S_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: 458 Temperature: 1.200000 Total energy: -1067.529457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.529457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.329457 (E_RNA) where: Base-Base interactions energy: -601.480 where: short stacking energy: -262.802 Base-Backbone interact. energy: 0.434 local terms energy: -288.282802 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1005.767592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.767592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.367592 (E_RNA) where: Base-Base interactions energy: -565.444 where: short stacking energy: -255.608 Base-Backbone interact. energy: -0.276 local terms energy: -263.647771 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -987.272135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.272135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.672135 (E_RNA) where: Base-Base interactions energy: -544.967 where: short stacking energy: -220.137 Base-Backbone interact. energy: -1.994 local terms energy: -265.710409 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -807.996156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.996156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.596156 (E_RNA) where: Base-Base interactions energy: -455.374 where: short stacking energy: -195.767 Base-Backbone interact. energy: -0.801 local terms energy: -238.421759 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1438.146566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.146566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.146566 (E_RNA) where: Base-Base interactions energy: -857.063 where: short stacking energy: -374.759 Base-Backbone interact. energy: -2.037 local terms energy: -399.047232 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -79.121 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -121.041 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1416.508344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.508344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.108344 (E_RNA) where: Base-Base interactions energy: -853.888 where: short stacking energy: -371.042 Base-Backbone interact. energy: -0.355 local terms energy: -385.865112 where: bonds (distance) C4'-P energy: -63.886 bonds (distance) P-C4' energy: -73.543 flat angles C4'-P-C4' energy: -72.781 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -119.194 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1337.145695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.145695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.745695 (E_RNA) where: Base-Base interactions energy: -797.515 where: short stacking energy: -353.165 Base-Backbone interact. energy: -0.378 local terms energy: -362.852155 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -75.018 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -108.393 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1225.336199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.336199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.736199 (E_RNA) where: Base-Base interactions energy: -706.562 where: short stacking energy: -307.569 Base-Backbone interact. energy: 1.091 local terms energy: -345.265413 where: bonds (distance) C4'-P energy: -67.773 bonds (distance) P-C4' energy: -67.830 flat angles C4'-P-C4' energy: -74.549 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -89.057 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1279.804128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.804128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.404128 (E_RNA) where: Base-Base interactions energy: -758.542 where: short stacking energy: -335.584 Base-Backbone interact. energy: -0.715 local terms energy: -344.147085 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -69.057 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -112.612 Dist. restrs. and SS energy: -176.400 (S_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: 459 Temperature: 1.150000 Total energy: -1108.206982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.206982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.006982 (E_RNA) where: Base-Base interactions energy: -621.681 where: short stacking energy: -285.239 Base-Backbone interact. energy: 1.360 local terms energy: -309.685802 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -70.514 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1054.782883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.782883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.782883 (E_RNA) where: Base-Base interactions energy: -588.383 where: short stacking energy: -268.143 Base-Backbone interact. energy: -1.139 local terms energy: -285.260738 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -70.877 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1013.924044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.924044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.524044 (E_RNA) where: Base-Base interactions energy: -568.889 where: short stacking energy: -239.035 Base-Backbone interact. energy: -1.581 local terms energy: -267.053569 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1010.580977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.580977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.380977 (E_RNA) where: Base-Base interactions energy: -556.559 where: short stacking energy: -244.888 Base-Backbone interact. energy: 0.762 local terms energy: -285.583689 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -817.018009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.018009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.218009 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -198.980 Base-Backbone interact. energy: 2.980 local terms energy: -254.101723 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1420.494188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.494188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.494188 (E_RNA) where: Base-Base interactions energy: -859.790 where: short stacking energy: -370.474 Base-Backbone interact. energy: 0.557 local terms energy: -381.261238 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -71.331 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -57.858 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1419.330748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.330748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.330748 (E_RNA) where: Base-Base interactions energy: -846.412 where: short stacking energy: -369.713 Base-Backbone interact. energy: -0.534 local terms energy: -392.384148 where: bonds (distance) C4'-P energy: -69.117 bonds (distance) P-C4' energy: -71.988 flat angles C4'-P-C4' energy: -78.985 flat angles P-C4'-P energy: -54.733 tors. eta vs tors. theta energy: -117.561 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1349.038699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.038699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.838699 (E_RNA) where: Base-Base interactions energy: -785.198 where: short stacking energy: -341.063 Base-Backbone interact. energy: -0.639 local terms energy: -385.001039 where: bonds (distance) C4'-P energy: -74.142 bonds (distance) P-C4' energy: -64.973 flat angles C4'-P-C4' energy: -80.525 flat angles P-C4'-P energy: -58.538 tors. eta vs tors. theta energy: -106.823 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1245.089446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.089446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.089446 (E_RNA) where: Base-Base interactions energy: -718.751 where: short stacking energy: -316.785 Base-Backbone interact. energy: -0.222 local terms energy: -346.116821 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1302.139790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.139790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.739790 (E_RNA) where: Base-Base interactions energy: -767.128 where: short stacking energy: -336.263 Base-Backbone interact. energy: -0.965 local terms energy: -357.646993 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -75.552 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -109.284 Dist. restrs. and SS energy: -176.400 (S_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: 460 Temperature: 1.150000 Total energy: -1133.477825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.477825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.477825 (E_RNA) where: Base-Base interactions energy: -650.307 where: short stacking energy: -278.657 Base-Backbone interact. energy: -1.500 local terms energy: -301.671118 where: bonds (distance) C4'-P energy: -59.272 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -48.993 tors. eta vs tors. theta energy: -64.234 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1030.910931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.910931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.710931 (E_RNA) where: Base-Base interactions energy: -583.003 where: short stacking energy: -254.500 Base-Backbone interact. energy: -0.478 local terms energy: -269.230483 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1005.556645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.556645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.356645 (E_RNA) where: Base-Base interactions energy: -559.014 where: short stacking energy: -249.013 Base-Backbone interact. energy: -1.060 local terms energy: -267.282262 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1000.562992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.562992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.562992 (E_RNA) where: Base-Base interactions energy: -558.428 where: short stacking energy: -236.840 Base-Backbone interact. energy: -0.263 local terms energy: -261.872732 where: bonds (distance) C4'-P energy: -57.693 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -802.592086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.592086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.592086 (E_RNA) where: Base-Base interactions energy: -457.239 where: short stacking energy: -203.851 Base-Backbone interact. energy: -0.981 local terms energy: -227.372198 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1436.888051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.888051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.888051 (E_RNA) where: Base-Base interactions energy: -874.668 where: short stacking energy: -371.862 Base-Backbone interact. energy: -0.659 local terms energy: -381.560761 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -79.923 flat angles P-C4'-P energy: -61.496 tors. eta vs tors. theta energy: -110.058 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1436.909854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.909854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.509854 (E_RNA) where: Base-Base interactions energy: -867.948 where: short stacking energy: -378.341 Base-Backbone interact. energy: -1.154 local terms energy: -391.407696 where: bonds (distance) C4'-P energy: -65.169 bonds (distance) P-C4' energy: -69.472 flat angles C4'-P-C4' energy: -79.458 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -126.102 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1335.445979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.445979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.045979 (E_RNA) where: Base-Base interactions energy: -798.288 where: short stacking energy: -345.249 Base-Backbone interact. energy: -0.235 local terms energy: -360.522405 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -102.591 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1304.139218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.139218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.939218 (E_RNA) where: Base-Base interactions energy: -771.437 where: short stacking energy: -338.284 Base-Backbone interact. energy: -0.763 local terms energy: -353.738834 where: bonds (distance) C4'-P energy: -66.617 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -74.351 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -102.222 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1198.387805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.387805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.187805 (E_RNA) where: Base-Base interactions energy: -695.477 where: short stacking energy: -319.211 Base-Backbone interact. energy: -0.614 local terms energy: -324.096571 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -71.372 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -92.992 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1187.276743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.276743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.276743 (E_RNA) where: Base-Base interactions energy: -690.958 where: short stacking energy: -271.059 Base-Backbone interact. energy: -0.721 local terms energy: -315.598028 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1040.081594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.081594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.681594 (E_RNA) where: Base-Base interactions energy: -579.559 where: short stacking energy: -267.260 Base-Backbone interact. energy: -0.707 local terms energy: -283.415915 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1010.592738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.592738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.992738 (E_RNA) where: Base-Base interactions energy: -556.056 where: short stacking energy: -242.565 Base-Backbone interact. energy: -0.071 local terms energy: -279.865559 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -973.506917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.506917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.306917 (E_RNA) where: Base-Base interactions energy: -540.863 where: short stacking energy: -227.289 Base-Backbone interact. energy: 1.077 local terms energy: -255.521643 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -798.507903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.507903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.307903 (E_RNA) where: Base-Base interactions energy: -460.661 where: short stacking energy: -186.625 Base-Backbone interact. energy: 4.991 local terms energy: -227.638285 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1460.205657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.205657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.005657 (E_RNA) where: Base-Base interactions energy: -905.487 where: short stacking energy: -403.729 Base-Backbone interact. energy: 0.486 local terms energy: -377.004652 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -125.593 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1415.958505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.958505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.558505 (E_RNA) where: Base-Base interactions energy: -856.846 where: short stacking energy: -368.669 Base-Backbone interact. energy: -0.329 local terms energy: -382.384211 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -77.789 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -121.440 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1320.107842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.107842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.107842 (E_RNA) where: Base-Base interactions energy: -775.854 where: short stacking energy: -347.446 Base-Backbone interact. energy: -0.661 local terms energy: -363.593187 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -72.093 flat angles P-C4'-P energy: -56.618 tors. eta vs tors. theta energy: -110.193 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1301.347208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.347208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.747208 (E_RNA) where: Base-Base interactions energy: -777.319 where: short stacking energy: -344.211 Base-Backbone interact. energy: 0.334 local terms energy: -349.762223 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -105.933 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1214.079870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.079870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.679870 (E_RNA) where: Base-Base interactions energy: -726.805 where: short stacking energy: -336.553 Base-Backbone interact. energy: -0.702 local terms energy: -310.173000 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -96.765 Dist. restrs. and SS energy: -176.400 (S_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: 462 Temperature: 1.150000 Total energy: -1170.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.114221 (E_RNA) where: Base-Base interactions energy: -690.988 where: short stacking energy: -285.655 Base-Backbone interact. energy: -0.740 local terms energy: -304.386326 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -51.096 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: -174.600 (S_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: 462 Temperature: 1.200000 Total energy: -1045.983683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.983683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.583683 (E_RNA) where: Base-Base interactions energy: -593.988 where: short stacking energy: -241.338 Base-Backbone interact. energy: -2.968 local terms energy: -272.627456 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1014.278397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.278397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.278397 (E_RNA) where: Base-Base interactions energy: -582.420 where: short stacking energy: -247.258 Base-Backbone interact. energy: -0.746 local terms energy: -260.112188 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: -171.000 (S_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: 462 Temperature: 1.300000 Total energy: -993.240233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.240233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.440233 (E_RNA) where: Base-Base interactions energy: -547.283 where: short stacking energy: -229.670 Base-Backbone interact. energy: -1.242 local terms energy: -271.914970 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -776.632277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.632277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.232277 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -174.561 Base-Backbone interact. energy: -1.084 local terms energy: -223.350560 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: -140.400 (S_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: -1441.109414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.909414 (E_RNA) where: Base-Base interactions energy: -880.090 where: short stacking energy: -372.521 Base-Backbone interact. energy: -0.608 local terms energy: -382.211667 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -74.351 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -118.329 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1418.042852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.042852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.442852 (E_RNA) where: Base-Base interactions energy: -859.049 where: short stacking energy: -373.050 Base-Backbone interact. energy: -0.228 local terms energy: -384.166178 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -118.533 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1348.847819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.847819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.647819 (E_RNA) where: Base-Base interactions energy: -811.467 where: short stacking energy: -348.746 Base-Backbone interact. energy: 1.019 local terms energy: -360.199460 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -102.595 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1297.980242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.980242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.580242 (E_RNA) where: Base-Base interactions energy: -773.431 where: short stacking energy: -347.014 Base-Backbone interact. energy: -0.821 local terms energy: -347.328581 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -73.324 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -101.549 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1186.078756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.078756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.678756 (E_RNA) where: Base-Base interactions energy: -686.158 where: short stacking energy: -313.986 Base-Backbone interact. energy: 1.008 local terms energy: -324.528969 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -68.115 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -89.922 Dist. restrs. and SS energy: -176.400 (S_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: 463 Temperature: 1.150000 Total energy: -1152.912887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.912887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.112887 (E_RNA) where: Base-Base interactions energy: -665.245 where: short stacking energy: -277.728 Base-Backbone interact. energy: -0.351 local terms energy: -314.516054 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: -172.800 (S_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: 463 Temperature: 1.200000 Total energy: -1035.803110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.803110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.603110 (E_RNA) where: Base-Base interactions energy: -580.324 where: short stacking energy: -245.602 Base-Backbone interact. energy: -1.000 local terms energy: -276.280031 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1031.517403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.517403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.317403 (E_RNA) where: Base-Base interactions energy: -555.511 where: short stacking energy: -246.998 Base-Backbone interact. energy: -1.474 local terms energy: -296.332664 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -68.499 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -971.920105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.920105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.320105 (E_RNA) where: Base-Base interactions energy: -532.574 where: short stacking energy: -216.355 Base-Backbone interact. energy: 2.233 local terms energy: -266.979071 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -831.931335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.931335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.531335 (E_RNA) where: Base-Base interactions energy: -460.876 where: short stacking energy: -198.599 Base-Backbone interact. energy: 1.407 local terms energy: -223.062313 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1454.022338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.022338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.822338 (E_RNA) where: Base-Base interactions energy: -868.469 where: short stacking energy: -387.700 Base-Backbone interact. energy: -0.159 local terms energy: -407.194205 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -62.646 tors. eta vs tors. theta energy: -127.559 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1415.085012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.085012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.885012 (E_RNA) where: Base-Base interactions energy: -863.422 where: short stacking energy: -373.259 Base-Backbone interact. energy: -0.190 local terms energy: -373.272721 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -74.049 flat angles P-C4'-P energy: -54.268 tors. eta vs tors. theta energy: -119.493 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1332.295533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.295533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.295533 (E_RNA) where: Base-Base interactions energy: -786.123 where: short stacking energy: -344.158 Base-Backbone interact. energy: -0.438 local terms energy: -365.734299 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -65.750 flat angles C4'-P-C4' energy: -80.383 flat angles P-C4'-P energy: -55.842 tors. eta vs tors. theta energy: -107.565 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1310.792609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.592609 (E_RNA) where: Base-Base interactions energy: -794.618 where: short stacking energy: -327.856 Base-Backbone interact. energy: -0.481 local terms energy: -337.493924 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -69.641 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -105.004 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1172.910771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.910771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.910771 (E_RNA) where: Base-Base interactions energy: -664.367 where: short stacking energy: -288.569 Base-Backbone interact. energy: -0.156 local terms energy: -328.388460 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -66.264 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -58.627 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: -180.000 (S_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: 464 Temperature: 1.150000 Total energy: -1127.512135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.512135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.512135 (E_RNA) where: Base-Base interactions energy: -649.379 where: short stacking energy: -280.631 Base-Backbone interact. energy: 0.850 local terms energy: -298.983636 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: -180.000 (S_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: 464 Temperature: 1.200000 Total energy: -1038.179716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.179716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.779716 (E_RNA) where: Base-Base interactions energy: -579.914 where: short stacking energy: -265.476 Base-Backbone interact. energy: -0.471 local terms energy: -281.394734 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: -176.400 (S_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: 464 Temperature: 1.250000 Total energy: -1005.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.917892 (E_RNA) where: Base-Base interactions energy: -537.425 where: short stacking energy: -238.667 Base-Backbone interact. energy: -1.809 local terms energy: -293.684727 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -952.958700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.958700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.558700 (E_RNA) where: Base-Base interactions energy: -528.946 where: short stacking energy: -222.066 Base-Backbone interact. energy: -0.518 local terms energy: -247.095485 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -816.664685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.664685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.064685 (E_RNA) where: Base-Base interactions energy: -464.274 where: short stacking energy: -203.225 Base-Backbone interact. energy: 1.689 local terms energy: -215.479897 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1435.348644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.348644 (E_RNA) where: Base-Base interactions energy: -859.842 where: short stacking energy: -377.973 Base-Backbone interact. energy: -0.698 local terms energy: -394.808064 where: bonds (distance) C4'-P energy: -70.344 bonds (distance) P-C4' energy: -71.253 flat angles C4'-P-C4' energy: -77.055 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -120.866 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1425.176515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.176515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.776515 (E_RNA) where: Base-Base interactions energy: -871.807 where: short stacking energy: -382.673 Base-Backbone interact. energy: -0.526 local terms energy: -376.444336 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -73.177 flat angles P-C4'-P energy: -60.257 tors. eta vs tors. theta energy: -118.099 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1366.291444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.291444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.891444 (E_RNA) where: Base-Base interactions energy: -817.526 where: short stacking energy: -352.534 Base-Backbone interact. energy: -0.273 local terms energy: -372.092762 where: bonds (distance) C4'-P energy: -75.095 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -50.519 tors. eta vs tors. theta energy: -112.917 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1288.127987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.127987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.727987 (E_RNA) where: Base-Base interactions energy: -770.338 where: short stacking energy: -336.587 Base-Backbone interact. energy: -0.215 local terms energy: -341.174996 where: bonds (distance) C4'-P energy: -59.552 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -70.533 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -93.977 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1218.610935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.610935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.410935 (E_RNA) where: Base-Base interactions energy: -688.880 where: short stacking energy: -311.633 Base-Backbone interact. energy: 0.296 local terms energy: -351.827678 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -68.403 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -96.915 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1124.233732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.233732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.833732 (E_RNA) where: Base-Base interactions energy: -647.339 where: short stacking energy: -266.804 Base-Backbone interact. energy: -0.790 local terms energy: -299.704832 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -72.749 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -75.430 Dist. restrs. and SS energy: -176.400 (S_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: 465 Temperature: 1.200000 Total energy: -1040.523308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.523308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.123308 (E_RNA) where: Base-Base interactions energy: -592.585 where: short stacking energy: -243.974 Base-Backbone interact. energy: -0.606 local terms energy: -270.932853 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -46.091 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: -176.400 (S_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: 465 Temperature: 1.250000 Total energy: -999.956104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.956104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.756104 (E_RNA) where: Base-Base interactions energy: -546.638 where: short stacking energy: -239.614 Base-Backbone interact. energy: 1.126 local terms energy: -276.244331 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -991.907425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.907425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.707425 (E_RNA) where: Base-Base interactions energy: -548.358 where: short stacking energy: -238.331 Base-Backbone interact. energy: -0.825 local terms energy: -264.523928 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -855.864300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.864300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.864300 (E_RNA) where: Base-Base interactions energy: -461.832 where: short stacking energy: -190.460 Base-Backbone interact. energy: 0.256 local terms energy: -232.287640 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1440.693221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.693221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.693221 (E_RNA) where: Base-Base interactions energy: -871.012 where: short stacking energy: -385.352 Base-Backbone interact. energy: -0.925 local terms energy: -388.756196 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -77.611 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -121.528 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1419.935103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.935103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.935103 (E_RNA) where: Base-Base interactions energy: -868.125 where: short stacking energy: -373.963 Base-Backbone interact. energy: -0.761 local terms energy: -371.048454 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -83.348 flat angles P-C4'-P energy: -52.244 tors. eta vs tors. theta energy: -114.464 Dist. restrs. and SS energy: -180.000 (S_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: 466 Temperature: 1.000000 Total energy: -1392.988929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.988929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.788929 (E_RNA) where: Base-Base interactions energy: -849.937 where: short stacking energy: -360.488 Base-Backbone interact. energy: -0.601 local terms energy: -364.250597 where: bonds (distance) C4'-P energy: -69.682 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -109.622 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1301.277637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.277637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.077637 (E_RNA) where: Base-Base interactions energy: -778.148 where: short stacking energy: -326.111 Base-Backbone interact. energy: -0.184 local terms energy: -344.745294 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -76.418 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -96.530 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1172.593268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.593268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.393268 (E_RNA) where: Base-Base interactions energy: -667.043 where: short stacking energy: -284.862 Base-Backbone interact. energy: -0.914 local terms energy: -326.435604 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -81.106 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1170.203622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.203622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.603622 (E_RNA) where: Base-Base interactions energy: -666.141 where: short stacking energy: -277.468 Base-Backbone interact. energy: -0.618 local terms energy: -328.844773 where: bonds (distance) C4'-P energy: -65.374 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1022.314634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.314634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.114634 (E_RNA) where: Base-Base interactions energy: -554.397 where: short stacking energy: -248.593 Base-Backbone interact. energy: 0.543 local terms energy: -290.260585 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -54.335 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1007.332156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.332156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.932156 (E_RNA) where: Base-Base interactions energy: -572.771 where: short stacking energy: -253.908 Base-Backbone interact. energy: -1.204 local terms energy: -256.957766 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -971.487254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.487254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.887254 (E_RNA) where: Base-Base interactions energy: -551.029 where: short stacking energy: -236.802 Base-Backbone interact. energy: -1.058 local terms energy: -244.800495 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -895.177980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.177980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.577980 (E_RNA) where: Base-Base interactions energy: -501.484 where: short stacking energy: -218.949 Base-Backbone interact. energy: -1.191 local terms energy: -226.903889 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1440.339045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.339045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.139045 (E_RNA) where: Base-Base interactions energy: -876.075 where: short stacking energy: -375.275 Base-Backbone interact. energy: -0.162 local terms energy: -385.901853 where: bonds (distance) C4'-P energy: -71.903 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -80.857 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -123.231 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1401.750872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.750872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.750872 (E_RNA) where: Base-Base interactions energy: -852.916 where: short stacking energy: -370.076 Base-Backbone interact. energy: 2.540 local terms energy: -371.375077 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -112.489 Dist. restrs. and SS energy: -180.000 (S_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: 467 Temperature: 1.000000 Total energy: -1404.352673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.352673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.152673 (E_RNA) where: Base-Base interactions energy: -856.713 where: short stacking energy: -367.258 Base-Backbone interact. energy: -0.532 local terms energy: -368.907747 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -78.539 flat angles P-C4'-P energy: -53.372 tors. eta vs tors. theta energy: -115.659 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1320.732736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.732736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.532736 (E_RNA) where: Base-Base interactions energy: -802.598 where: short stacking energy: -334.509 Base-Backbone interact. energy: -0.449 local terms energy: -339.485944 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -65.878 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -102.721 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1185.353704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.753704 (E_RNA) where: Base-Base interactions energy: -684.648 where: short stacking energy: -291.632 Base-Backbone interact. energy: -1.041 local terms energy: -325.065308 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -84.222 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1174.802814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.802814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.402814 (E_RNA) where: Base-Base interactions energy: -679.370 where: short stacking energy: -302.946 Base-Backbone interact. energy: -0.290 local terms energy: -318.743066 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -68.573 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -1066.134800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.134800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.134800 (E_RNA) where: Base-Base interactions energy: -608.959 where: short stacking energy: -250.125 Base-Backbone interact. energy: -0.173 local terms energy: -277.002931 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1006.217464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.217464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.017464 (E_RNA) where: Base-Base interactions energy: -572.897 where: short stacking energy: -250.713 Base-Backbone interact. energy: 1.007 local terms energy: -265.126893 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -969.984211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.984211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.984211 (E_RNA) where: Base-Base interactions energy: -549.087 where: short stacking energy: -237.034 Base-Backbone interact. energy: -1.199 local terms energy: -239.697797 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -898.846119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.846119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.246119 (E_RNA) where: Base-Base interactions energy: -505.633 where: short stacking energy: -209.269 Base-Backbone interact. energy: -0.574 local terms energy: -227.038765 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1445.188509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.188509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.988509 (E_RNA) where: Base-Base interactions energy: -884.039 where: short stacking energy: -384.794 Base-Backbone interact. energy: -0.198 local terms energy: -382.750722 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -77.639 flat angles P-C4'-P energy: -56.772 tors. eta vs tors. theta energy: -124.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1403.623271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.623271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.223271 (E_RNA) where: Base-Base interactions energy: -846.705 where: short stacking energy: -372.920 Base-Backbone interact. energy: -0.801 local terms energy: -379.717358 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -112.456 Dist. restrs. and SS energy: -176.400 (S_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: 468 Temperature: 1.000000 Total energy: -1421.458397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.458397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.258397 (E_RNA) where: Base-Base interactions energy: -872.743 where: short stacking energy: -385.901 Base-Backbone interact. energy: -0.699 local terms energy: -369.815709 where: bonds (distance) C4'-P energy: -61.589 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -76.680 flat angles P-C4'-P energy: -55.149 tors. eta vs tors. theta energy: -121.404 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1327.749534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.749534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.749534 (E_RNA) where: Base-Base interactions energy: -800.732 where: short stacking energy: -351.442 Base-Backbone interact. energy: -0.335 local terms energy: -346.682343 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -109.111 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1205.822399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.822399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.622399 (E_RNA) where: Base-Base interactions energy: -706.147 where: short stacking energy: -304.330 Base-Backbone interact. energy: -0.677 local terms energy: -320.798562 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -65.525 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1156.047026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.047026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.447026 (E_RNA) where: Base-Base interactions energy: -671.423 where: short stacking energy: -292.978 Base-Backbone interact. energy: -0.457 local terms energy: -309.566847 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1075.207584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.207584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.007584 (E_RNA) where: Base-Base interactions energy: -604.046 where: short stacking energy: -256.107 Base-Backbone interact. energy: -1.099 local terms energy: -291.862123 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -66.583 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -997.565426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.565426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.965426 (E_RNA) where: Base-Base interactions energy: -542.763 where: short stacking energy: -226.655 Base-Backbone interact. energy: -0.293 local terms energy: -279.909143 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -997.464380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.464380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.064380 (E_RNA) where: Base-Base interactions energy: -540.140 where: short stacking energy: -232.713 Base-Backbone interact. energy: -1.753 local terms energy: -279.171810 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -910.884274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.884274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.684274 (E_RNA) where: Base-Base interactions energy: -509.806 where: short stacking energy: -205.925 Base-Backbone interact. energy: -1.444 local terms energy: -230.434038 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1427.843008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.843008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.443008 (E_RNA) where: Base-Base interactions energy: -869.194 where: short stacking energy: -382.595 Base-Backbone interact. energy: -0.275 local terms energy: -381.974322 where: bonds (distance) C4'-P energy: -73.248 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -82.603 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -121.953 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1447.114003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.114003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.914003 (E_RNA) where: Base-Base interactions energy: -882.788 where: short stacking energy: -377.890 Base-Backbone interact. energy: -0.699 local terms energy: -385.427559 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -74.724 flat angles C4'-P-C4' energy: -75.516 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -125.796 Dist. restrs. and SS energy: -178.200 (S_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: -1378.188244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.188244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.788244 (E_RNA) where: Base-Base interactions energy: -831.772 where: short stacking energy: -365.621 Base-Backbone interact. energy: -0.786 local terms energy: -369.229613 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -75.234 flat angles P-C4'-P energy: -58.867 tors. eta vs tors. theta energy: -109.676 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1323.677406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.677406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.477406 (E_RNA) where: Base-Base interactions energy: -796.446 where: short stacking energy: -338.828 Base-Backbone interact. energy: 1.664 local terms energy: -350.694812 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -93.622 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1182.262297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.262297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.262297 (E_RNA) where: Base-Base interactions energy: -693.645 where: short stacking energy: -301.069 Base-Backbone interact. energy: -1.091 local terms energy: -307.525840 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -67.431 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -87.108 Dist. restrs. and SS energy: -180.000 (S_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: 469 Temperature: 1.150000 Total energy: -1165.594243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.594243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.994243 (E_RNA) where: Base-Base interactions energy: -677.524 where: short stacking energy: -293.294 Base-Backbone interact. energy: -0.321 local terms energy: -313.148450 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1034.202273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.202273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.602273 (E_RNA) where: Base-Base interactions energy: -580.374 where: short stacking energy: -241.480 Base-Backbone interact. energy: -0.507 local terms energy: -278.721238 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -71.920 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1017.178533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.178533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.778533 (E_RNA) where: Base-Base interactions energy: -555.203 where: short stacking energy: -234.648 Base-Backbone interact. energy: -0.141 local terms energy: -285.434528 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1002.174907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.174907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.374907 (E_RNA) where: Base-Base interactions energy: -547.788 where: short stacking energy: -236.308 Base-Backbone interact. energy: -0.807 local terms energy: -280.780443 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -925.237102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.237102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.837102 (E_RNA) where: Base-Base interactions energy: -500.233 where: short stacking energy: -210.362 Base-Backbone interact. energy: 3.095 local terms energy: -260.698924 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1442.616934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.616934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.616934 (E_RNA) where: Base-Base interactions energy: -863.413 where: short stacking energy: -367.152 Base-Backbone interact. energy: -0.642 local terms energy: -398.561676 where: bonds (distance) C4'-P energy: -75.164 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -120.825 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1411.446841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.446841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.446841 (E_RNA) where: Base-Base interactions energy: -848.192 where: short stacking energy: -387.331 Base-Backbone interact. energy: -0.542 local terms energy: -382.713189 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -82.217 flat angles P-C4'-P energy: -59.884 tors. eta vs tors. theta energy: -120.712 Dist. restrs. and SS energy: -180.000 (S_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: -1378.594099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.594099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.594099 (E_RNA) where: Base-Base interactions energy: -834.548 where: short stacking energy: -357.344 Base-Backbone interact. energy: -0.706 local terms energy: -363.340430 where: bonds (distance) C4'-P energy: -61.679 bonds (distance) P-C4' energy: -68.403 flat angles C4'-P-C4' energy: -70.023 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -115.645 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1290.883359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.883359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.883359 (E_RNA) where: Base-Base interactions energy: -785.271 where: short stacking energy: -326.548 Base-Backbone interact. energy: -0.591 local terms energy: -325.020836 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -95.289 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1207.840251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.840251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.040251 (E_RNA) where: Base-Base interactions energy: -705.768 where: short stacking energy: -314.994 Base-Backbone interact. energy: -2.374 local terms energy: -326.897972 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -93.817 Dist. restrs. and SS energy: -172.800 (S_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: 470 Temperature: 1.150000 Total energy: -1141.404570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.404570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.004570 (E_RNA) where: Base-Base interactions energy: -655.664 where: short stacking energy: -273.189 Base-Backbone interact. energy: -0.568 local terms energy: -308.772374 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -78.541 Dist. restrs. and SS energy: -176.400 (S_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: 470 Temperature: 1.200000 Total energy: -1034.798574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.798574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.398574 (E_RNA) where: Base-Base interactions energy: -595.999 where: short stacking energy: -247.738 Base-Backbone interact. energy: -2.163 local terms energy: -260.236578 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: -176.400 (S_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: 470 Temperature: 1.250000 Total energy: -1004.133538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.133538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.733538 (E_RNA) where: Base-Base interactions energy: -555.110 where: short stacking energy: -229.367 Base-Backbone interact. energy: -1.123 local terms energy: -271.500631 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1001.625972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.625972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.425972 (E_RNA) where: Base-Base interactions energy: -569.397 where: short stacking energy: -234.127 Base-Backbone interact. energy: 1.511 local terms energy: -255.540453 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -961.247950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.247950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.247950 (E_RNA) where: Base-Base interactions energy: -530.250 where: short stacking energy: -220.975 Base-Backbone interact. energy: 1.707 local terms energy: -252.704977 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1438.203265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.203265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.203265 (E_RNA) where: Base-Base interactions energy: -874.806 where: short stacking energy: -374.206 Base-Backbone interact. energy: -0.543 local terms energy: -382.854545 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -76.334 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -118.020 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1414.768700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.768700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.768700 (E_RNA) where: Base-Base interactions energy: -848.222 where: short stacking energy: -378.236 Base-Backbone interact. energy: -0.048 local terms energy: -386.498435 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -124.009 Dist. restrs. and SS energy: -180.000 (S_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: -1374.246601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.246601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.246601 (E_RNA) where: Base-Base interactions energy: -825.196 where: short stacking energy: -366.368 Base-Backbone interact. energy: -0.640 local terms energy: -368.410477 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -118.808 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1306.132854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.132854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.732854 (E_RNA) where: Base-Base interactions energy: -790.691 where: short stacking energy: -341.009 Base-Backbone interact. energy: 0.148 local terms energy: -339.189540 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -100.562 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1170.788175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.788175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.788175 (E_RNA) where: Base-Base interactions energy: -690.507 where: short stacking energy: -293.971 Base-Backbone interact. energy: -1.047 local terms energy: -299.234228 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: -180.000 (S_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: 471 Temperature: 1.150000 Total energy: -1152.862524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.862524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.662524 (E_RNA) where: Base-Base interactions energy: -665.470 where: short stacking energy: -310.294 Base-Backbone interact. energy: -0.927 local terms energy: -308.264859 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -71.993 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -86.743 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1020.637579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.637579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.037579 (E_RNA) where: Base-Base interactions energy: -549.113 where: short stacking energy: -238.654 Base-Backbone interact. energy: -1.853 local terms energy: -295.071327 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -65.666 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1046.367356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.367356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.767356 (E_RNA) where: Base-Base interactions energy: -602.499 where: short stacking energy: -272.733 Base-Backbone interact. energy: 0.054 local terms energy: -269.322274 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: -174.600 (S_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: 471 Temperature: 1.300000 Total energy: -972.403056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.403056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.803056 (E_RNA) where: Base-Base interactions energy: -548.223 where: short stacking energy: -235.983 Base-Backbone interact. energy: -0.908 local terms energy: -248.672683 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -956.281050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.281050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.281050 (E_RNA) where: Base-Base interactions energy: -531.858 where: short stacking energy: -233.567 Base-Backbone interact. energy: 5.438 local terms energy: -258.860819 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1441.659837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.659837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.259837 (E_RNA) where: Base-Base interactions energy: -874.969 where: short stacking energy: -384.538 Base-Backbone interact. energy: -0.413 local terms energy: -389.877725 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -68.867 flat angles C4'-P-C4' energy: -80.520 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -119.209 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1409.471230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.471230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.271230 (E_RNA) where: Base-Base interactions energy: -844.400 where: short stacking energy: -376.351 Base-Backbone interact. energy: -0.449 local terms energy: -386.422377 where: bonds (distance) C4'-P energy: -72.727 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -76.860 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -121.905 Dist. restrs. and SS energy: -178.200 (S_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: 472 Temperature: 1.000000 Total energy: -1384.251241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.251241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.851241 (E_RNA) where: Base-Base interactions energy: -824.197 where: short stacking energy: -356.484 Base-Backbone interact. energy: -2.210 local terms energy: -381.443537 where: bonds (distance) C4'-P energy: -67.961 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -75.929 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -117.520 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1290.801033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.801033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.401033 (E_RNA) where: Base-Base interactions energy: -782.213 where: short stacking energy: -343.591 Base-Backbone interact. energy: -0.164 local terms energy: -332.023975 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -105.389 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1193.409272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.409272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.209272 (E_RNA) where: Base-Base interactions energy: -686.042 where: short stacking energy: -304.436 Base-Backbone interact. energy: -1.351 local terms energy: -327.815976 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -88.820 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1180.815698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.215698 (E_RNA) where: Base-Base interactions energy: -690.399 where: short stacking energy: -295.280 Base-Backbone interact. energy: -0.365 local terms energy: -315.451711 where: bonds (distance) C4'-P energy: -67.654 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -85.633 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1062.623025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.623025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.423025 (E_RNA) where: Base-Base interactions energy: -588.169 where: short stacking energy: -253.896 Base-Backbone interact. energy: -0.598 local terms energy: -295.656318 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1019.222263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.222263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.622263 (E_RNA) where: Base-Base interactions energy: -571.337 where: short stacking energy: -249.758 Base-Backbone interact. energy: -0.825 local terms energy: -272.460093 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -963.486650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.486650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.486650 (E_RNA) where: Base-Base interactions energy: -518.546 where: short stacking energy: -219.746 Base-Backbone interact. energy: -1.489 local terms energy: -272.451524 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: -171.000 (S_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: 472 Temperature: 1.350000 Total energy: -961.428898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.428898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.428898 (E_RNA) where: Base-Base interactions energy: -506.317 where: short stacking energy: -227.346 Base-Backbone interact. energy: -0.628 local terms energy: -283.484154 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1448.992063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.992063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.792063 (E_RNA) where: Base-Base interactions energy: -880.825 where: short stacking energy: -384.280 Base-Backbone interact. energy: -0.716 local terms energy: -389.251082 where: bonds (distance) C4'-P energy: -74.516 bonds (distance) P-C4' energy: -67.507 flat angles C4'-P-C4' energy: -74.330 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -122.785 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1392.290616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.290616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.090616 (E_RNA) where: Base-Base interactions energy: -830.037 where: short stacking energy: -350.387 Base-Backbone interact. energy: -0.286 local terms energy: -383.767494 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -71.510 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -113.135 Dist. restrs. and SS energy: -178.200 (S_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: 473 Temperature: 1.000000 Total energy: -1378.700922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.700922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.700922 (E_RNA) where: Base-Base interactions energy: -825.762 where: short stacking energy: -363.546 Base-Backbone interact. energy: -0.124 local terms energy: -372.814648 where: bonds (distance) C4'-P energy: -63.094 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -112.243 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1328.144038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.144038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.144038 (E_RNA) where: Base-Base interactions energy: -783.327 where: short stacking energy: -347.488 Base-Backbone interact. energy: -0.411 local terms energy: -364.406084 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -99.385 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1220.590579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.590579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.990579 (E_RNA) where: Base-Base interactions energy: -703.896 where: short stacking energy: -312.984 Base-Backbone interact. energy: -0.090 local terms energy: -342.004793 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -76.976 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -93.854 Dist. restrs. and SS energy: -174.600 (S_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: 473 Temperature: 1.150000 Total energy: -1180.074826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.074826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.674826 (E_RNA) where: Base-Base interactions energy: -678.276 where: short stacking energy: -281.404 Base-Backbone interact. energy: -0.295 local terms energy: -325.103521 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -67.802 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -85.916 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1035.282628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.282628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.882628 (E_RNA) where: Base-Base interactions energy: -562.297 where: short stacking energy: -253.793 Base-Backbone interact. energy: 1.190 local terms energy: -297.774690 where: bonds (distance) C4'-P energy: -59.869 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -66.078 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1018.934985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.934985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.134985 (E_RNA) where: Base-Base interactions energy: -543.297 where: short stacking energy: -243.562 Base-Backbone interact. energy: -1.348 local terms energy: -301.490334 where: bonds (distance) C4'-P energy: -67.443 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: -172.800 (S_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: 473 Temperature: 1.300000 Total energy: -990.858856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.858856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.458856 (E_RNA) where: Base-Base interactions energy: -554.464 where: short stacking energy: -244.828 Base-Backbone interact. energy: 0.261 local terms energy: -260.256494 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -968.679280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.679280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.279280 (E_RNA) where: Base-Base interactions energy: -541.174 where: short stacking energy: -231.022 Base-Backbone interact. energy: 1.380 local terms energy: -252.485583 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: -176.400 (S_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: 474 Temperature: 0.900000 Total energy: -1438.214193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.214193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.214193 (E_RNA) where: Base-Base interactions energy: -868.664 where: short stacking energy: -382.270 Base-Backbone interact. energy: -0.131 local terms energy: -389.418847 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -81.364 flat angles P-C4'-P energy: -55.128 tors. eta vs tors. theta energy: -124.355 Dist. restrs. and SS energy: -180.000 (S_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: 474 Temperature: 0.950000 Total energy: -1426.114174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.114174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.914174 (E_RNA) where: Base-Base interactions energy: -865.827 where: short stacking energy: -378.071 Base-Backbone interact. energy: -0.042 local terms energy: -382.045578 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -77.047 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -121.297 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1344.676414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.676414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.676414 (E_RNA) where: Base-Base interactions energy: -809.258 where: short stacking energy: -325.754 Base-Backbone interact. energy: -1.119 local terms energy: -354.299510 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -102.991 Dist. restrs. and SS energy: -180.000 (S_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: -1354.338107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.338107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.338107 (E_RNA) where: Base-Base interactions energy: -805.394 where: short stacking energy: -340.330 Base-Backbone interact. energy: -0.173 local terms energy: -368.771071 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -76.115 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -107.360 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1227.946009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.946009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.746009 (E_RNA) where: Base-Base interactions energy: -725.087 where: short stacking energy: -316.113 Base-Backbone interact. energy: -2.739 local terms energy: -321.919301 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -56.079 tors. eta vs tors. theta energy: -85.952 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1153.015499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.015499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.815499 (E_RNA) where: Base-Base interactions energy: -665.775 where: short stacking energy: -280.449 Base-Backbone interact. energy: 0.025 local terms energy: -309.065966 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1018.591950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.591950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.191950 (E_RNA) where: Base-Base interactions energy: -577.812 where: short stacking energy: -249.744 Base-Backbone interact. energy: -0.453 local terms energy: -263.926751 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1026.814726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.814726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.414726 (E_RNA) where: Base-Base interactions energy: -564.101 where: short stacking energy: -245.874 Base-Backbone interact. energy: -0.246 local terms energy: -286.067642 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -988.302390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.302390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.902390 (E_RNA) where: Base-Base interactions energy: -527.333 where: short stacking energy: -218.526 Base-Backbone interact. energy: 0.642 local terms energy: -285.211776 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -984.453472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.453472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.453472 (E_RNA) where: Base-Base interactions energy: -554.223 where: short stacking energy: -221.153 Base-Backbone interact. energy: 1.556 local terms energy: -251.786116 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: -180.000 (S_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: 475 Temperature: 0.900000 Total energy: -1429.655758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.655758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.055758 (E_RNA) where: Base-Base interactions energy: -854.006 where: short stacking energy: -375.026 Base-Backbone interact. energy: -0.617 local terms energy: -400.433152 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -84.431 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -124.731 Dist. restrs. and SS energy: -174.600 (S_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: 475 Temperature: 0.950000 Total energy: -1406.201951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.201951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.801951 (E_RNA) where: Base-Base interactions energy: -847.979 where: short stacking energy: -369.879 Base-Backbone interact. energy: -0.134 local terms energy: -381.689012 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -78.973 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -120.510 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1337.256477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.256477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.856477 (E_RNA) where: Base-Base interactions energy: -810.414 where: short stacking energy: -332.962 Base-Backbone interact. energy: -1.905 local terms energy: -348.537303 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -102.464 Dist. restrs. and SS energy: -176.400 (S_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: 475 Temperature: 1.050000 Total energy: -1356.674947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.674947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.274947 (E_RNA) where: Base-Base interactions energy: -818.283 where: short stacking energy: -360.681 Base-Backbone interact. energy: -0.819 local terms energy: -361.173521 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -75.264 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -115.694 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1223.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.377617 (E_RNA) where: Base-Base interactions energy: -722.252 where: short stacking energy: -313.189 Base-Backbone interact. energy: -2.554 local terms energy: -320.572089 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -87.184 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1200.078168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.078168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.678168 (E_RNA) where: Base-Base interactions energy: -728.888 where: short stacking energy: -315.060 Base-Backbone interact. energy: 0.449 local terms energy: -295.239558 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -83.411 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1031.781708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.781708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.581708 (E_RNA) where: Base-Base interactions energy: -568.189 where: short stacking energy: -248.536 Base-Backbone interact. energy: 0.625 local terms energy: -286.017497 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1039.542723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.542723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.142723 (E_RNA) where: Base-Base interactions energy: -573.374 where: short stacking energy: -251.140 Base-Backbone interact. energy: -0.396 local terms energy: -289.373164 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1014.948433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.948433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.948433 (E_RNA) where: Base-Base interactions energy: -569.671 where: short stacking energy: -238.196 Base-Backbone interact. energy: -1.803 local terms energy: -263.474936 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: -180.000 (S_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: 475 Temperature: 1.350000 Total energy: -984.423294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.423294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.023294 (E_RNA) where: Base-Base interactions energy: -559.391 where: short stacking energy: -222.387 Base-Backbone interact. energy: -1.001 local terms energy: -247.631119 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: -176.400 (S_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: 476 Temperature: 0.900000 Total energy: -1439.117842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.117842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.117842 (E_RNA) where: Base-Base interactions energy: -869.993 where: short stacking energy: -383.663 Base-Backbone interact. energy: -0.016 local terms energy: -389.108827 where: bonds (distance) C4'-P energy: -68.922 bonds (distance) P-C4' energy: -66.046 flat angles C4'-P-C4' energy: -79.254 flat angles P-C4'-P energy: -59.667 tors. eta vs tors. theta energy: -115.220 Dist. restrs. and SS energy: -180.000 (S_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: 476 Temperature: 0.950000 Total energy: -1434.373022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.373022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.373022 (E_RNA) where: Base-Base interactions energy: -873.693 where: short stacking energy: -389.910 Base-Backbone interact. energy: -0.469 local terms energy: -380.210736 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -70.490 flat angles C4'-P-C4' energy: -69.400 flat angles P-C4'-P energy: -59.710 tors. eta vs tors. theta energy: -120.738 Dist. restrs. and SS energy: -180.000 (S_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: 476 Temperature: 1.000000 Total energy: -1386.550670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.550670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.550670 (E_RNA) where: Base-Base interactions energy: -833.520 where: short stacking energy: -376.681 Base-Backbone interact. energy: -0.492 local terms energy: -372.538626 where: bonds (distance) C4'-P energy: -59.648 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -78.751 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -115.642 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1292.021867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.021867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.421867 (E_RNA) where: Base-Base interactions energy: -778.635 where: short stacking energy: -340.184 Base-Backbone interact. energy: 2.937 local terms energy: -341.723537 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -98.338 Dist. restrs. and SS energy: -174.600 (S_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: 476 Temperature: 1.100000 Total energy: -1227.882588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.882588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.282588 (E_RNA) where: Base-Base interactions energy: -705.909 where: short stacking energy: -301.736 Base-Backbone interact. energy: -0.809 local terms energy: -346.564141 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -73.119 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -91.070 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1195.805694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.805694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.805694 (E_RNA) where: Base-Base interactions energy: -688.559 where: short stacking energy: -297.203 Base-Backbone interact. energy: -0.949 local terms energy: -326.297519 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -90.026 Dist. restrs. and SS energy: -180.000 (S_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: 476 Temperature: 1.200000 Total energy: -1040.500169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.500169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.100169 (E_RNA) where: Base-Base interactions energy: -565.646 where: short stacking energy: -243.608 Base-Backbone interact. energy: -0.608 local terms energy: -297.846692 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1032.164467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.164467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.564467 (E_RNA) where: Base-Base interactions energy: -580.877 where: short stacking energy: -249.307 Base-Backbone interact. energy: -1.259 local terms energy: -275.428232 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: -174.600 (S_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: 476 Temperature: 1.300000 Total energy: -983.293521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.293521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.093521 (E_RNA) where: Base-Base interactions energy: -547.644 where: short stacking energy: -244.729 Base-Backbone interact. energy: -0.661 local terms energy: -256.787966 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -961.159159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.159159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.759159 (E_RNA) where: Base-Base interactions energy: -534.739 where: short stacking energy: -231.178 Base-Backbone interact. energy: -0.537 local terms energy: -249.483381 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: -176.400 (S_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: 477 Temperature: 0.900000 Total energy: -1434.050708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.050708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.050708 (E_RNA) where: Base-Base interactions energy: -866.525 where: short stacking energy: -377.461 Base-Backbone interact. energy: -0.165 local terms energy: -387.360261 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -83.200 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -120.025 Dist. restrs. and SS energy: -180.000 (S_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: -1425.599230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.599230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.599230 (E_RNA) where: Base-Base interactions energy: -878.370 where: short stacking energy: -375.791 Base-Backbone interact. energy: -0.903 local terms energy: -366.326576 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -75.415 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -118.820 Dist. restrs. and SS energy: -180.000 (S_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: 477 Temperature: 1.000000 Total energy: -1395.440483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.440483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.440483 (E_RNA) where: Base-Base interactions energy: -844.882 where: short stacking energy: -369.539 Base-Backbone interact. energy: -0.409 local terms energy: -370.149065 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -64.961 flat angles C4'-P-C4' energy: -69.309 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -116.610 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1296.856689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.856689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.656689 (E_RNA) where: Base-Base interactions energy: -771.671 where: short stacking energy: -335.017 Base-Backbone interact. energy: -0.998 local terms energy: -345.987647 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -68.872 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -96.549 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1155.978936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.978936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.778936 (E_RNA) where: Base-Base interactions energy: -669.264 where: short stacking energy: -283.667 Base-Backbone interact. energy: -1.531 local terms energy: -306.984038 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -76.438 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1169.215318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.215318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.815318 (E_RNA) where: Base-Base interactions energy: -685.959 where: short stacking energy: -298.088 Base-Backbone interact. energy: -0.767 local terms energy: -306.089471 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -78.581 Dist. restrs. and SS energy: -176.400 (S_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: 477 Temperature: 1.200000 Total energy: -1036.104927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.104927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.104927 (E_RNA) where: Base-Base interactions energy: -583.307 where: short stacking energy: -249.354 Base-Backbone interact. energy: 0.420 local terms energy: -273.218087 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1022.981119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.981119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.781119 (E_RNA) where: Base-Base interactions energy: -576.632 where: short stacking energy: -253.111 Base-Backbone interact. energy: -0.235 local terms energy: -267.914481 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1001.884886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.884886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.084886 (E_RNA) where: Base-Base interactions energy: -561.686 where: short stacking energy: -248.917 Base-Backbone interact. energy: -1.404 local terms energy: -265.994056 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -67.910 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -972.326261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.326261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.726261 (E_RNA) where: Base-Base interactions energy: -537.679 where: short stacking energy: -221.956 Base-Backbone interact. energy: 0.912 local terms energy: -260.959298 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1458.072367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.072367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.672367 (E_RNA) where: Base-Base interactions energy: -888.869 where: short stacking energy: -399.582 Base-Backbone interact. energy: -0.992 local terms energy: -391.811522 where: bonds (distance) C4'-P energy: -65.047 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -83.031 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -122.278 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1407.028553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.028553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.828553 (E_RNA) where: Base-Base interactions energy: -854.402 where: short stacking energy: -368.718 Base-Backbone interact. energy: 1.895 local terms energy: -376.321470 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -116.315 Dist. restrs. and SS energy: -178.200 (S_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: 478 Temperature: 1.000000 Total energy: -1395.156437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.156437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.156437 (E_RNA) where: Base-Base interactions energy: -834.203 where: short stacking energy: -371.323 Base-Backbone interact. energy: -0.286 local terms energy: -380.667371 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -79.619 flat angles P-C4'-P energy: -50.769 tors. eta vs tors. theta energy: -116.265 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1315.018965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.018965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.618965 (E_RNA) where: Base-Base interactions energy: -770.233 where: short stacking energy: -328.977 Base-Backbone interact. energy: 0.810 local terms energy: -369.195996 where: bonds (distance) C4'-P energy: -68.605 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -74.957 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -103.663 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1197.891121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.891121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.891121 (E_RNA) where: Base-Base interactions energy: -713.034 where: short stacking energy: -291.562 Base-Backbone interact. energy: -1.197 local terms energy: -303.659746 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: -180.000 (S_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: 478 Temperature: 1.150000 Total energy: -1191.662976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.662976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.462976 (E_RNA) where: Base-Base interactions energy: -705.787 where: short stacking energy: -298.414 Base-Backbone interact. energy: -0.647 local terms energy: -307.028798 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1054.880114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.880114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.280114 (E_RNA) where: Base-Base interactions energy: -566.240 where: short stacking energy: -258.059 Base-Backbone interact. energy: 0.994 local terms energy: -315.034477 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -74.514 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -994.691728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.691728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.491728 (E_RNA) where: Base-Base interactions energy: -557.663 where: short stacking energy: -244.803 Base-Backbone interact. energy: -1.218 local terms energy: -266.610420 where: bonds (distance) C4'-P energy: -65.497 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -981.964693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.964693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.164693 (E_RNA) where: Base-Base interactions energy: -535.041 where: short stacking energy: -213.315 Base-Backbone interact. energy: -0.808 local terms energy: -273.315959 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: -172.800 (S_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: 478 Temperature: 1.350000 Total energy: -978.617440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.617440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.417440 (E_RNA) where: Base-Base interactions energy: -558.806 where: short stacking energy: -244.439 Base-Backbone interact. energy: -1.038 local terms energy: -249.574266 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1434.637821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.637821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.637821 (E_RNA) where: Base-Base interactions energy: -863.906 where: short stacking energy: -378.597 Base-Backbone interact. energy: -1.724 local terms energy: -389.007876 where: bonds (distance) C4'-P energy: -67.740 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -78.485 flat angles P-C4'-P energy: -59.792 tors. eta vs tors. theta energy: -122.484 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1401.855462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.855462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.655462 (E_RNA) where: Base-Base interactions energy: -855.432 where: short stacking energy: -364.950 Base-Backbone interact. energy: -0.494 local terms energy: -367.729192 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -70.080 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -115.273 Dist. restrs. and SS energy: -178.200 (S_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: 479 Temperature: 1.000000 Total energy: -1392.256584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.256584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.056584 (E_RNA) where: Base-Base interactions energy: -858.214 where: short stacking energy: -371.354 Base-Backbone interact. energy: -0.156 local terms energy: -355.687320 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -72.610 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -108.012 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1326.857675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.857675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.657675 (E_RNA) where: Base-Base interactions energy: -801.180 where: short stacking energy: -353.785 Base-Backbone interact. energy: -0.242 local terms energy: -347.236282 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -67.174 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -107.551 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1191.530735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.530735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.930735 (E_RNA) where: Base-Base interactions energy: -705.666 where: short stacking energy: -312.032 Base-Backbone interact. energy: 1.472 local terms energy: -312.736139 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -86.532 Dist. restrs. and SS energy: -174.600 (S_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: 479 Temperature: 1.150000 Total energy: -1200.615095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.615095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.215095 (E_RNA) where: Base-Base interactions energy: -722.155 where: short stacking energy: -302.480 Base-Backbone interact. energy: 0.682 local terms energy: -302.741910 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -67.686 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -90.204 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1029.544178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.544178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.344178 (E_RNA) where: Base-Base interactions energy: -558.623 where: short stacking energy: -244.382 Base-Backbone interact. energy: -1.068 local terms energy: -291.654070 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1006.348038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.348038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.548038 (E_RNA) where: Base-Base interactions energy: -558.489 where: short stacking energy: -244.292 Base-Backbone interact. energy: -0.345 local terms energy: -274.714335 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -983.620943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.620943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.220943 (E_RNA) where: Base-Base interactions energy: -516.688 where: short stacking energy: -237.457 Base-Backbone interact. energy: -0.587 local terms energy: -289.946678 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -990.619852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.619852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.819852 (E_RNA) where: Base-Base interactions energy: -538.644 where: short stacking energy: -231.266 Base-Backbone interact. energy: -0.812 local terms energy: -278.363283 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1445.195058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.195058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.195058 (E_RNA) where: Base-Base interactions energy: -866.486 where: short stacking energy: -385.691 Base-Backbone interact. energy: -0.292 local terms energy: -398.417239 where: bonds (distance) C4'-P energy: -75.067 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -79.383 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -123.170 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1417.459276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.459276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.259276 (E_RNA) where: Base-Base interactions energy: -848.097 where: short stacking energy: -392.366 Base-Backbone interact. energy: -1.054 local terms energy: -390.108341 where: bonds (distance) C4'-P energy: -68.336 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -58.832 tors. eta vs tors. theta energy: -122.095 Dist. restrs. and SS energy: -178.200 (S_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: 480 Temperature: 1.000000 Total energy: -1399.322181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.322181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.322181 (E_RNA) where: Base-Base interactions energy: -841.300 where: short stacking energy: -369.134 Base-Backbone interact. energy: -0.171 local terms energy: -377.850877 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -52.559 tors. eta vs tors. theta energy: -111.259 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1301.837700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.837700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.637700 (E_RNA) where: Base-Base interactions energy: -788.002 where: short stacking energy: -338.332 Base-Backbone interact. energy: -0.140 local terms energy: -335.495713 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -59.104 flat angles C4'-P-C4' energy: -75.786 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -98.505 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1231.919339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.919339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.919339 (E_RNA) where: Base-Base interactions energy: -721.158 where: short stacking energy: -294.903 Base-Backbone interact. energy: -0.500 local terms energy: -330.260501 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -93.400 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1188.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.197205 (E_RNA) where: Base-Base interactions energy: -699.477 where: short stacking energy: -306.122 Base-Backbone interact. energy: -0.921 local terms energy: -311.799260 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -85.440 Dist. restrs. and SS energy: -176.400 (S_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: 480 Temperature: 1.200000 Total energy: -1060.075965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.075965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.675965 (E_RNA) where: Base-Base interactions energy: -583.529 where: short stacking energy: -256.896 Base-Backbone interact. energy: 0.377 local terms energy: -300.524173 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -68.651 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -999.213969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.213969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.813969 (E_RNA) where: Base-Base interactions energy: -537.958 where: short stacking energy: -218.319 Base-Backbone interact. energy: -1.814 local terms energy: -283.041939 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -60.175 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -981.858059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.858059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.258059 (E_RNA) where: Base-Base interactions energy: -537.118 where: short stacking energy: -241.736 Base-Backbone interact. energy: 1.398 local terms energy: -271.538125 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -964.627466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.627466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.427466 (E_RNA) where: Base-Base interactions energy: -528.147 where: short stacking energy: -231.370 Base-Backbone interact. energy: -3.085 local terms energy: -255.195504 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1449.607797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.607797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.607797 (E_RNA) where: Base-Base interactions energy: -874.710 where: short stacking energy: -375.073 Base-Backbone interact. energy: -0.356 local terms energy: -394.542181 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -78.098 flat angles P-C4'-P energy: -61.699 tors. eta vs tors. theta energy: -128.246 Dist. restrs. and SS energy: -180.000 (S_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: 481 Temperature: 0.950000 Total energy: -1404.271926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.271926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.271926 (E_RNA) where: Base-Base interactions energy: -856.093 where: short stacking energy: -376.003 Base-Backbone interact. energy: 0.016 local terms energy: -368.195655 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -54.131 tors. eta vs tors. theta energy: -117.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1378.311990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.311990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.711990 (E_RNA) where: Base-Base interactions energy: -833.594 where: short stacking energy: -363.199 Base-Backbone interact. energy: -0.844 local terms energy: -369.273944 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -75.467 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -116.553 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1298.981510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.981510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.581510 (E_RNA) where: Base-Base interactions energy: -775.259 where: short stacking energy: -323.422 Base-Backbone interact. energy: -0.947 local terms energy: -346.376255 where: bonds (distance) C4'-P energy: -62.841 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -97.030 Dist. restrs. and SS energy: -176.400 (S_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: 481 Temperature: 1.100000 Total energy: -1211.709365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.709365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.709365 (E_RNA) where: Base-Base interactions energy: -716.703 where: short stacking energy: -305.565 Base-Backbone interact. energy: -0.624 local terms energy: -323.382129 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -89.919 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1166.310351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.710351 (E_RNA) where: Base-Base interactions energy: -676.401 where: short stacking energy: -287.462 Base-Backbone interact. energy: -0.416 local terms energy: -314.893322 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -59.685 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: -174.600 (S_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: 481 Temperature: 1.200000 Total energy: -1053.590208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.590208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.590208 (E_RNA) where: Base-Base interactions energy: -565.557 where: short stacking energy: -244.302 Base-Backbone interact. energy: -1.494 local terms energy: -306.539027 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -48.922 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1023.025659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.025659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.625659 (E_RNA) where: Base-Base interactions energy: -554.899 where: short stacking energy: -244.014 Base-Backbone interact. energy: -1.163 local terms energy: -290.563575 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -998.940794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.940794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.940794 (E_RNA) where: Base-Base interactions energy: -529.911 where: short stacking energy: -227.913 Base-Backbone interact. energy: -0.760 local terms energy: -288.269580 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -940.271104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.271104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.471104 (E_RNA) where: Base-Base interactions energy: -522.056 where: short stacking energy: -222.856 Base-Backbone interact. energy: -1.933 local terms energy: -243.482114 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1458.358023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.358023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.158023 (E_RNA) where: Base-Base interactions energy: -884.088 where: short stacking energy: -399.451 Base-Backbone interact. energy: -0.121 local terms energy: -395.949526 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -55.361 tors. eta vs tors. theta energy: -125.876 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1422.758785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.758785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.758785 (E_RNA) where: Base-Base interactions energy: -866.516 where: short stacking energy: -376.294 Base-Backbone interact. energy: -0.608 local terms energy: -375.634648 where: bonds (distance) C4'-P energy: -70.356 bonds (distance) P-C4' energy: -68.382 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -112.418 Dist. restrs. and SS energy: -180.000 (S_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: 482 Temperature: 1.000000 Total energy: -1387.411963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.411963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.211963 (E_RNA) where: Base-Base interactions energy: -823.109 where: short stacking energy: -356.225 Base-Backbone interact. energy: -0.204 local terms energy: -385.898732 where: bonds (distance) C4'-P energy: -70.506 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -73.460 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -113.220 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1308.567862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.567862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.367862 (E_RNA) where: Base-Base interactions energy: -791.277 where: short stacking energy: -342.338 Base-Backbone interact. energy: -0.247 local terms energy: -338.843810 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -70.547 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -107.277 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1226.561274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.561274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.361274 (E_RNA) where: Base-Base interactions energy: -717.513 where: short stacking energy: -300.854 Base-Backbone interact. energy: -0.085 local terms energy: -330.763135 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -71.695 flat angles C4'-P-C4' energy: -73.436 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -88.689 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1188.605161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.605161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.205161 (E_RNA) where: Base-Base interactions energy: -675.976 where: short stacking energy: -292.097 Base-Backbone interact. energy: -0.558 local terms energy: -335.670956 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -55.151 tors. eta vs tors. theta energy: -88.412 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1039.780111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.780111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.180111 (E_RNA) where: Base-Base interactions energy: -570.060 where: short stacking energy: -248.857 Base-Backbone interact. energy: 1.709 local terms energy: -296.829377 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1025.109460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.109460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.709460 (E_RNA) where: Base-Base interactions energy: -562.662 where: short stacking energy: -249.182 Base-Backbone interact. energy: 0.317 local terms energy: -286.364026 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -67.991 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -990.511048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.511048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.711048 (E_RNA) where: Base-Base interactions energy: -547.511 where: short stacking energy: -236.064 Base-Backbone interact. energy: 1.022 local terms energy: -271.221989 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -959.723741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.723741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.523741 (E_RNA) where: Base-Base interactions energy: -530.889 where: short stacking energy: -232.803 Base-Backbone interact. energy: -0.748 local terms energy: -249.887194 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1440.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.445468 (E_RNA) where: Base-Base interactions energy: -866.866 where: short stacking energy: -375.357 Base-Backbone interact. energy: -1.864 local terms energy: -393.715465 where: bonds (distance) C4'-P energy: -72.753 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -77.810 flat angles P-C4'-P energy: -57.546 tors. eta vs tors. theta energy: -122.798 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1413.714779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.714779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.514779 (E_RNA) where: Base-Base interactions energy: -862.656 where: short stacking energy: -370.895 Base-Backbone interact. energy: -0.942 local terms energy: -371.917321 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -82.594 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -114.805 Dist. restrs. and SS energy: -178.200 (S_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: 483 Temperature: 1.000000 Total energy: -1381.846455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.846455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.646455 (E_RNA) where: Base-Base interactions energy: -831.752 where: short stacking energy: -350.128 Base-Backbone interact. energy: -0.864 local terms energy: -371.030611 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -77.302 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -113.050 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1315.835637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.835637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.635637 (E_RNA) where: Base-Base interactions energy: -779.893 where: short stacking energy: -334.774 Base-Backbone interact. energy: -0.011 local terms energy: -357.730879 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -83.138 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -100.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1191.165579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.165579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.165579 (E_RNA) where: Base-Base interactions energy: -708.040 where: short stacking energy: -296.572 Base-Backbone interact. energy: -0.371 local terms energy: -302.754297 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -76.295 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1169.286738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.286738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.086738 (E_RNA) where: Base-Base interactions energy: -676.985 where: short stacking energy: -298.051 Base-Backbone interact. energy: 1.602 local terms energy: -315.703504 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -83.366 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1039.906895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.906895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.706895 (E_RNA) where: Base-Base interactions energy: -569.825 where: short stacking energy: -255.988 Base-Backbone interact. energy: -0.728 local terms energy: -291.154165 where: bonds (distance) C4'-P energy: -67.556 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -986.368112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.368112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.768112 (E_RNA) where: Base-Base interactions energy: -544.450 where: short stacking energy: -224.369 Base-Backbone interact. energy: -1.044 local terms energy: -266.274168 where: bonds (distance) C4'-P energy: -64.266 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -174.600 (S_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: 483 Temperature: 1.300000 Total energy: -1005.025453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.025453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.825453 (E_RNA) where: Base-Base interactions energy: -552.095 where: short stacking energy: -234.464 Base-Backbone interact. energy: 0.577 local terms energy: -275.307261 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -953.443868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.443868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.243868 (E_RNA) where: Base-Base interactions energy: -525.941 where: short stacking energy: -224.794 Base-Backbone interact. energy: -1.593 local terms energy: -247.709778 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1440.377844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.377844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.977844 (E_RNA) where: Base-Base interactions energy: -883.462 where: short stacking energy: -382.921 Base-Backbone interact. energy: -0.234 local terms energy: -380.281311 where: bonds (distance) C4'-P energy: -70.652 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -82.520 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -117.864 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1403.439024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.439024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.239024 (E_RNA) where: Base-Base interactions energy: -849.943 where: short stacking energy: -366.137 Base-Backbone interact. energy: -0.103 local terms energy: -375.192765 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -77.304 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -115.755 Dist. restrs. and SS energy: -178.200 (S_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: 484 Temperature: 1.000000 Total energy: -1367.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.764720 (E_RNA) where: Base-Base interactions energy: -835.516 where: short stacking energy: -356.665 Base-Backbone interact. energy: -0.414 local terms energy: -351.834016 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -72.167 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -114.923 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1309.327558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.327558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.327558 (E_RNA) where: Base-Base interactions energy: -786.845 where: short stacking energy: -336.209 Base-Backbone interact. energy: -0.206 local terms energy: -342.276571 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -74.906 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -103.032 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1166.826155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.826155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.826155 (E_RNA) where: Base-Base interactions energy: -653.359 where: short stacking energy: -283.709 Base-Backbone interact. energy: -1.696 local terms energy: -331.770552 where: bonds (distance) C4'-P energy: -63.927 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -85.017 Dist. restrs. and SS energy: -180.000 (S_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: 484 Temperature: 1.150000 Total energy: -1133.348401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.348401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.548401 (E_RNA) where: Base-Base interactions energy: -671.179 where: short stacking energy: -288.949 Base-Backbone interact. energy: -0.488 local terms energy: -288.881110 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -75.971 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1035.385917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.385917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.185917 (E_RNA) where: Base-Base interactions energy: -572.010 where: short stacking energy: -232.865 Base-Backbone interact. energy: -0.684 local terms energy: -284.492294 where: bonds (distance) C4'-P energy: -59.618 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1006.297728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.297728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.897728 (E_RNA) where: Base-Base interactions energy: -566.253 where: short stacking energy: -248.319 Base-Backbone interact. energy: 0.667 local terms energy: -264.311704 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -969.719692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.719692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.119692 (E_RNA) where: Base-Base interactions energy: -523.476 where: short stacking energy: -225.104 Base-Backbone interact. energy: 1.536 local terms energy: -273.179553 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: -174.600 (S_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: 484 Temperature: 1.350000 Total energy: -985.611475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.611475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.811475 (E_RNA) where: Base-Base interactions energy: -544.308 where: short stacking energy: -229.879 Base-Backbone interact. energy: 5.533 local terms energy: -274.036768 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/dctA-down-ca342210_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1440.944551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.944551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.744551 (E_RNA) where: Base-Base interactions energy: -866.044 where: short stacking energy: -370.725 Base-Backbone interact. energy: -0.383 local terms energy: -396.317688 where: bonds (distance) C4'-P energy: -68.716 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -82.311 flat angles P-C4'-P energy: -60.105 tors. eta vs tors. theta energy: -120.934 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1388.339445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.339445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.939445 (E_RNA) where: Base-Base interactions energy: -840.414 where: short stacking energy: -354.784 Base-Backbone interact. energy: -0.524 local terms energy: -371.001123 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -68.095 flat angles C4'-P-C4' energy: -79.560 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -108.637 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1399.207769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.207769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.207769 (E_RNA) where: Base-Base interactions energy: -836.899 where: short stacking energy: -368.343 Base-Backbone interact. energy: 0.075 local terms energy: -382.384225 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -80.724 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -122.007 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1300.379513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.379513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.179513 (E_RNA) where: Base-Base interactions energy: -772.637 where: short stacking energy: -338.078 Base-Backbone interact. energy: 3.870 local terms energy: -353.412718 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -53.164 tors. eta vs tors. theta energy: -105.997 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1172.377056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.377056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.977056 (E_RNA) where: Base-Base interactions energy: -689.103 where: short stacking energy: -295.492 Base-Backbone interact. energy: 0.703 local terms energy: -307.577332 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -73.803 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: -176.400 (S_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: 485 Temperature: 1.150000 Total energy: -1175.432286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.432286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.232286 (E_RNA) where: Base-Base interactions energy: -702.508 where: short stacking energy: -284.429 Base-Backbone interact. energy: -0.663 local terms energy: -294.061748 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1040.097035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.097035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.297035 (E_RNA) where: Base-Base interactions energy: -576.121 where: short stacking energy: -261.048 Base-Backbone interact. energy: -0.014 local terms energy: -291.162202 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -1046.856318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.856318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.856318 (E_RNA) where: Base-Base interactions energy: -584.674 where: short stacking energy: -265.763 Base-Backbone interact. energy: 0.427 local terms energy: -282.609946 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -74.730 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -67.932 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -948.512690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.512690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.712690 (E_RNA) where: Base-Base interactions energy: -530.080 where: short stacking energy: -211.762 Base-Backbone interact. energy: 0.089 local terms energy: -245.721449 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: -172.800 (S_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: 485 Temperature: 1.350000 Total energy: -957.680899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.680899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.080899 (E_RNA) where: Base-Base interactions energy: -534.652 where: short stacking energy: -228.283 Base-Backbone interact. energy: -0.079 local terms energy: -248.349939 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -64.814 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -55.112 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)